Modes Cytosine Thiocytosine
Cyt Cyt+ Cyt-   TCyt+ TCyt-
PED PED PED PED PED PED
ν1 31φ (ring)+27φ (ring)+ 22γ (N1H)+19φ (ring) 67φ (ring)+19φ (ring)+ 6γ (C-NH2)+6γ (N1H) 34γ (N1H)+32φ (ring)+ 26φ (ring) 30φ (ring)+29φ (ring)+23γ (N1H)+17φ (ring) 49φ (ring)+20φ (ring)+ 20γ (C2S)+9γ (N1H) 47φ (ring)+28γ (N1H) +11φ (ring) +7φ (ring)
ν2 55w (NH2)+20t (NH2)+ 8γ (C-NH2) 66w (NH2)+27t (NH2)+ 6γ (C-NH2) 29w (NH2)+17α (ring)+ 15ν (ring)+6β (CO)+ 6β (C-NH2) 49w (NH2)+31t (NH2) + 16γ (C-NH2) 80w (NH2)+ 16t (NH2) 57w (NH2)+14γ (C5H)+8ν (ring)+8γ (C-NH2)
ν3 45φ (ring)+20φ (ring)+ 14w (NH2)+10φ (ring) 42φ (ring)+37φ (ring)+ 13γ (N1H)+5γ (CO) 41φ (ring)+23φ (ring)+ 19φ (ring)+6γ (C-NH2) 51φ (ring)+32φ (ring)+7γ (CS)+ 5γ (C5H) 67φ (ring)+18φ (ring)+ 5γ (C-NH2) 42φ (ring)+16t (NH2)+ 9φ (ring)+6γ (C6H)+ 6γ (C-NH2)
ν4 57β (C-NH2)+11β (CO) +8α (ring)+8r (NH2)+ 5ν (ring) 48β (C-NH2)+26β (CO) +12α (ring) 39β (C-NH2)+24t (NH2) +9β (CO)+6φ (ring) 54β (C-NH2)+ 23β (CS)+8β (C-NH2) 35β (C-NH2)+32ν (CS) +8β (CS)+11α (ring) 46β (C-NH2)+20β (CS) +12ν (CS)+5β (C-NH2)
ν5 26γ (N1H)+23φ (ring)+ 15γ (C5H)+13φ (ring)+ 12φ (ring)+7γ (C-NH2) 33φ (ring)+20γ (N1H)+ 14φ (ring)+10γ (C-NH2) +9γ (C5H)+8φ (ring) 17φ (ring)+16γ (N1H)+ 9w (NH2)+9β (C-NH2)+ 8t (NH2)+13φ (ring)+ 5ν (C-NH2)+5γ (C6H) 28φ (ring)+20γ (N1H) +16γ (C5H)+12φ (ring)+ 10φ (ring)+ 8γ (C-NH2) 35φ (ring)+21γ (C-NH2) +20γ (C5H)+11φ (ring)+6φ (ring) 25φ (ring)+24γ (C-NH2) +19γ (C5H)+13φ (ring)+5γ (N1H)
ν6 58t (NH2)+13β (CO)+ 7γ (N1H) 48γ (C4-N9)+24t (NH2) +13φ (ring)+7γ (N1H)+ 6γ (C-NH2) 27t (NH2)+15γ (N1H)+ 14φ (ring)+8φ (ring)+ 8γ (C5H)+8γ (C-NH2) +7φ (ring) 78t (NH2)+7φ (ring) +5γ (CS) 46t (NH2)+19γ (N1H)+12γ (CS)+11φ (ring) +5γ (C-NH2) 60t (NH2)+7γ (C-NH2)+ 7γ (C6H)
ν7 33β (CO)+15β (C-NH2) + 9α (ring)+5ν (ring) 50β (CO)+22β (C-NH2) +6α (ring)+5ν (ring) +5β (C-NH2) 23γ (C-NH2)+19ν (C-NH2)+11β (CO)+ 11γ (N1H)+6ν (ring)+ 6β (C-NH2)+ 5ν (ring) 59β (CS)+21β (C-NH2) 79β (CS)+ 7β (C-NH2) 49β (CS)+18β (C-NH2) +9γ (C6H)+5ν (ring)
ν8 64α (ring)+10β (CO)+ 6β (C-NH2) 76α (ring)+6ν (ring)+ 5ν (C-NH2) 45α (ring)+18β (CO)+ 11β (C-NH2)+8α (ring) 74α (ring)+8ν (C-NH2) 74α (ring)+6ν (C-NH2) + 5α (ring)+5α (ring) 38α (ring)+22α (ring)+ 11ν (ring)+9γ (N3H)
ν9 79α (ring)+4α (ring) 64α (ring)+8ν (ring)+ 7ν (CO)+7ν (ring) 60α (ring)+14γ (C6H)+ 5φ (ring) 44α (ring)+28ν (CS)+8β (C-NH2)+ 5α (ring) 42β (C-NH2)+ 21α (ring)+18ν (CS)+ 6β (C-NH2)+ 6β (CS) 29γ (N1H)+19α (ring)+ 17ν (CS) +14β (C-NH2)
ν10 79γ (N1H)+9γ (C-NH2) +5γ (C5H) 43γ (N1H)+18γ (C6H)+ 17φ (ring)+12γ (CO)+ 7γ (C5H) 48γ (N1H)+10γ (C-NH2)+ 6γ (C5H)+5ν (C-NH2) 53γ (N1H)+24γ (CS)+ 14φ (ring)+6φ (ring) 61γ (N1H)+16γ (C-NH2) +9φ (ring)+6γ (CS) 54γ (N1H)+15α (ring)+ 6ν (CS)+5β (CS)+ 5β (C-NH2)+φ (ring)
ν11 30γ (C-NH2)+30γ (C6H) +17γ (C6H) +11φ (ring) 60γ (C5H)+19γ (C-NH2) +10φ (ring) 73γ (C5H)+8γ (CO)+ 5γ ( C-NH2) 45φ (ring)+18γ (C5H)+17γ (C-NH2)+ 10γ (C6H)+8γ (CS) 60γ (C5H)+15γ (C-NH2) +15γ (C6H)+6φ (ring) 78γ (C5H)+13γ (C-NH2)
ν12 36γ (C5H)+24γ (C-NH2) +11γ (CO)+9φ (ring) 31t (NH2)+30γ (C-NH2) +15φ (ring)+8w (NH2) 42γ (C-NH2)+25φ (ring) +8φ (ring)+ 5ν (C-NH2) 42γ (C5H)+30γ (C-NH2) +20φ (ring)+ 5φ (ring) 55φ (ring)+24γ (C-NH2) +9γ (CS)+9γ (C6H) 37γ (C-NH2)+ 26φ (ring)+15γ (CS)+ 14φ (ring)
ν13 22ν (ring)+10ν (ring)+ 9γ (C5H)+8γ (CO)+ 8α (ring)+6ν (ring)+ 6ν (C-NH2) 53ν (ring)+14α (ring)+ 9ν (ring)+7ν (ring) 24γ (C-NH2)+15γ (CO) +13ν (ring)+7ν (ring)+ 7γ (C5H)+ 5α (ring) 40α (ring)+15ν (ring)+12ν (CS)+10ν (ring)+ 5α (ring) 53α (ring)+14ν (CS)+ 9ν (ring)+6ν (ring)+ 6α (ring) 37α (ring)+11ν (ring)+ 11ν (CS)+10ν (C-NH2)+ 14α (ring)
ν14 39φ (ring)+37γ (CO)+ 12γ (C-NH2)+7γ (C5H) 43γ (CO)+28γ (N1H)+ 26φ (ring) 49γ (CO)+28φ (ring)+ 5γ (C5H)+5γ (C-NH2) 36γ (CS)+23γ (C-NH2) +15γ (N1H)+9φ (ring)+ 5t (NH2) 31γ (CS)+17γ (N1H)+ 15t (NH2)+14φ (ring)+ 9γ (C-NH2)+ 8φ (ring) 46φ (ring)+39γ (CS)+ 6γ (C-NH2)
ν15 29ν (ring)+20ν (ring)+ 12r (NH2)+10α (ring)+ 7β (CO)+5ν (C-NH2) +5β (C6H) 28ν (ring)+16ν (ring)+ 11α (ring)+9r (NH2)+ 7ν (CO)+6β (CO)+6ν (C-NH2) 34ν (ring)+21α (ring)+8ν (C-NH2)+7β (CO) +6β (C6H)+5α (ring) 36ν (ring)+13ν (ring)+13β (C-NH2)+ 9ν (C-NH2)+ 6α (ring) 41ν (ring)+9ν (CS)+ 8ν (C-NH2)+11α (ring) 19ν (CS)+17ν (C-NH2) +16ν (ring)+16α (ring)+15ν (ring)+5β (C6H)
ν16 79γ (C6H)+13γ (C5H) 78γ (C6H)+10γ (C5H)+ 5γ (N1H)+ 5φ (ring) 72γ (C6H)+ 14φ (ring) 80γ (C6H)+ 12γ (C5H) 68γ (C6H)+24γ (C5H) 47γ (C6H)+19φ (ring)+ 10φ (ring)+7γ (N1H)+ 5α (ring)
ν17 53α (ring)+23ν (ring)+ 6ν (ring) 30ν (ring)+21α (ring)+ 14ν (ring)+10β (CO)+ 8ν (ring) 42α (ring)+22ν (ring)+6β (CO)+6ν (ring)+5ν (ring) 48α (ring)+11ν (ring)+11ν (ring)+9ν (ring)+ 9ν (ring) 47α (ring)+16ν (ring) +15ν (ring)+9ν (ring) 38α (ring)+23ν (ring)+ 14ν (ring)+6ν (ring)
ν18 40r (NH2)+17ν (ring)+ 16β (CO)+10ν (ring) 19r (NH2)+17ν (ring)+ 16α (ring)+12α (ring)+ 9ν (ring)+9ν (CO) 47r (NH2)+12β (CO)+ 10ν (ring)+9ν (ring)+ 6ν (ring)+5ν (ring) 52r (NH2)+10ν (ring)+ 6ν (ring)+5β (CS)+ 5ν (ring)+5ν (ring)+ 5ν (CS) 47r (NH2)+16ν (ring)+ 8α (ring)+7ν (ring)+ 5ν (CS) 56r (NH2)+15β (C5H)+ 13ν (ring)
ν19 39β (C5H)+28ν (ring)+ 15ν (ring) 36β (C5H)+25ν (ring)+ 15ν (ring)+7r (NH2)+ 7β (N1H) 33β (C6H)+27β (C5H)+ 12β (N1H)+10ν (ring)+ 6ν (ring)+5ν (ring) 25β (C5H)+16ν (CS)+ 15ν (ring)+12ν (ring)+ 9ν (ring)+5α (ring)+ 5β (CS) 38ν (ring)+29β (C5H)+ 8ν (ring)+5β (C-NH2) +5α (ring) 31ν ( (ring)+28ν (ring)+ 14β (C5H)+8ν (ring)
ν20 24β (C6H)+20ν (ring)+ 16β (N1H)+12β (C5H)+ 10ν (ring) 22ν (ring)+18β (C6H)+ 16r (NH2)+15β (C5H)+ 10β (N1H)+ 6β (C-NH2) 47β (N1H)+11ν (ring)+ 9ν (C-NH2)+7β (C2H)+ 5ν (ring)+5α (ring)+ν (CO) 36β (C6H)+20ν (ring)+ 18β (N1H)+15β (C5H) 22β (C6H)+19β (C5H)+ 19ν (ring)+13β (N1H)+ 12ν (ring)+ 6ν (ring) 21β (N1H)+19ν (ring)+ 19β (C6H)+18ν (ring)+ 7β (C5H)
ν21 42ν (ring)+9ν (C-NH2) +8β (C6H)+8ν (ring)+ 7ν (ring)+5β (C-NH2) 22ν (ring)+21ν (CO)+ 20r (NH2)+12β (C6H)+ 8β (N1H) 29ν (ring)+19ν (ring)+ 18ν (ring)+9β (C5H)+ 7ν (ring)+7β (N1H) 41ν (ring)+10ν (ring)+ 10ν (ring)+8ν (ring) 26ν (ring)+16ν (ring)+ 11ν (ring)+8β (C-NH2) +8ν (ring)+8β (C-NH2) 32ν (C-NH2)+ 24α (ring)+17β (C5H)+ 6ν (ring)+ 5ν (CS)
ν22 23β (C6H)+22ν (C-NH2) +17β (C5H)+11ν (ring) 19β (C5H)+17ν (ring)+ 15ν (C-NH2)+15ν (ring) +9β (C5H)+ 5r (NH2) 29β (C5H)+15ν (ring)+ 14β (C6H)+14β (N1H)+ 10ν (ring)+6ν (C-NH2) 24ν (ring)+22β (C6H)+19β (C5H)+10ν (ring)+9α (ring) 24β (C6H)+16ν (ring)+ 12β (C5H)+10ν (ring)+ 10ν (ring)+8β (N1H)+ 5β (C-NH2) 33β (C6H)+16β (C5H)+ 13β (C-NH2)+11ν (ring) +5β (C-NH2)+5ν (ring)
ν23 36β (N1H)+14ν (ring)+ 13ν (ring)+8ν (ring)+ 5r (NH2) 20ν (ring)+17ν (ring)+ 12ν (CO)+10β (C6H)+ 8ν (ring)+6ν (ring)+ 5ν (ring)+5β (C5H) 42ν (ring)+16ν (ring)+ 10ν ( (C-NH2)+7ν (ring) +7β (CO) 22ν (ring)+19β (N1H)+17ν (ring)+9ν (ring)+ 8r (NH2)+7β (C-NH2) 17ν (ring)+15β (N1H)+ 14β (C5H)+13ν (ring)+ 10ν (ring)+10ν (ring)+ 6ν (ring) 47β (N1H)+17ν (ring)+ 9ν (ring)+6β (C6H)
ν24 20ν (ring)+19ν (C-NH2) +17β (C6H)+14β (C5H)+11ν (ring)+6s (NH2) 31β (N1H)+19ν (C-NH2) +10ν (ring)+8s (NH2)+ 7ν (ring)+6ν (ring)+ 6β (C2H) 22ν (C-NH2)+15β (C5H) +13ν (ring)+12ν (ring)+ 11β (C6H)+ 9ν (ring) 32ν (C-NH2)+ 16β (C6H)+16ν (ring)+10β (C5H)+8β (C-NH2) + 7β (N1H)+6ν (ring) 26ν (C-NH2)+16ν (ring) +15β (C-NH2)+ 12β (C6H)+7β (N1H)+ β (C5H) 32ν (C-NH2)+24α (ring) +17β (C5H)+6ν (ring)+ 5ν (CS)+5ν (ring)
ν25 26ν (ring)+21ν (ring)+ 11β (N1H)+9ν (ring)+ 7ν (ring)+6β (C5H) 35ν (ring)+18β (C6H)+ 10β (C5H)+9ν (ring)+ 7ν (C-NH2)+7ν (CO) 37ν (ring)+18β (C-NH2)+ 10ν (ring) +8β (C-NH2) 24β (N1H)+15ν (ring)+13ν (ring)+12ν (ring)+ 8α (ring)+7β (C5H)+ 5ν (ring) 36β (N1H)+17ν (ring)+12ν (ring)+ 9ν (ring) 43ν (ring)+9ν (ring)+ 7β (C5H)+6ν (ring)+ 6β (N1H)
ν26 79s (NH2)+11ν (C-NH2) + 5ν (ring) 54s (NH2)+30ν (C-NH2) 90s (NH2) 71s (NH2)+12ν (C-NH2) + 6ν (ring) 46s (NH2)+21ν (ring)+ 10ν (C-NH2)+ 7ν (ring) 92s (NH2)
ν27 39ν (ring)+13ν (ring)+ 11β (C6H)+9ν (ring)+ 7α (ring)+5ν (C-NH2) 26ν (ring)+22s (NH2)+ 9β (C6H)+8β (C5H)+ 6ν (CO)+6β (N1H)+ 5ν (ring)+5α (ring) 38ν (ring)+21β (C6H)+ 10ν (ring)+8ν (ring)+ 7α (ring) 39ν (ring)+10ν (ring)+10β (C6H)+8α (ring)+ 8ν (ring)+7ν (ring) 25ν (ring)+20β (C-NH2) +19ν (ring)+ 7α (ring) 28ν (ring)+13β (C5H)+ 13β (C6H)+11α (ring)+ 10ν (ring)+7ν (ring)
ν28 72ν (CO)+9ν (ring)+ 5α (ring) 34ν (CO)+16β (N1H)+ 9ν (ring)+8ν (ring)+ 6ν (ring) 68ν (CO)+11ν (ring)+ 6β (N1H) +5α (ring) 29ν (ring)+16ν (CS)+ 10β (C5H)+9α (ring)+ 8β (N1H) +8ν (ring) 35ν (ring)+16ν (CS)+ 13α (ring)+12β (C6H)+ 5β (N1H) 27ν (ring)+19ν (CS)+ 16α (ring)+8β (CS)+ 6β (C6H)+6ν (ring)
ν29 86ν (C6H)+ 13ν (C5H) 62ν (C6H)+38ν (C5H) 98ν (C6H) 80ν (C6H)+ 19ν (C5H) 73ν (C6H)+ 26ν (C5H) 94ν (C6H)+ 6ν (C5H)
ν30 87ν (C5H)+12ν (C6H) 62ν (C5H)+ 37ν (C6H) 98ν (C5H) 81ν (C5H)+18ν (C6H) 73ν (C5H)+ 26ν (C6H) 93ν (C5H)+ 6ν (C6H)
ν31 62ν (N9H12) +37ν (N9H13) 64ν (N9H12)+34ν (N9H13) 74ν (N9H13)+ 26ν (N9H12) 57ν (N9H12)+31ν (N9H13) +11ν (N1H) 57ν (N9H12)+ 34ν (N9H13)+8ν (N1H) 60ν (N9H12)+ 40ν (N9H13)
ν32 99ν (N1H) 98ν (N1H) 100ν (N1H) 88ν (N1H)+7ν (N9H12) 91ν (N1H) 100ν (N1H)
ν33 63ν (N9H13)+ 37ν (N9H12) 65ν (N9H13)+ 35ν (N9H12) 75ν (N9H12)+ 25ν (N9H13) 64ν (N9H13)+ 35ν (N9H12)  62ν (N9H12)+ 38ν (N9H13) 61ν (N9H13)+ 39ν (N9H12)
$ Same as in Table- 3
Table 4: PEDs (Potential Energy Distributions)$ of Cytosine, Thiocytosine and their cations and anions.