Atom position Solvent-DMSO Shift (ppm)
B3LYP/6-311+G(d,p) (ppm) B3LYP/6-311+G(2d,p) GIAO (ppm)
C1 11.04 188.94 177.9
C2 40.02 159.95 119.93
C3 44.60 155.38 110.78
C4 35.61 164.36 128.75
C5 45.30 154.68 109.38
C6 38.84 161.13 122.29
N9 142.52 400.92 258.4
N12 143.74 402.14 258.4
N15 144.99 403.39 258.4
O10 358.20 678.20 320
O11 419.78 739.78 320
O13 354.19 674.19 320
O14 354.47 674.47 320
O16 385.78 695.88 310.1
O17 331.81 651.81 320
O18 171.58 148.42 23.16
H7 22.59 9.29 13.3
H8 22.70 9.18 13.52
H19 22.03 8.84 13.19
Table 4: Experimental and calculated 1H and 13C NMR chemical shift (ppm) of 2,4,6,-Nitrophenol.