Atom position B3LYP/6-311+G(d,p) (ppm) TMS B3LYP/6-311+G(2d,p) GIAO (ppm) Shift (ppm) B3LYP/6-311+G(d,p) (ppm) TMS B3LYP/6-311+G(2d,p) GIAO (ppm) Shift (ppm) B3LYP/6-311+G(d,p) (ppm) TMS B3LYP/6-311+G(2d,p) GIAO (ppm) Shift (ppm)
4-Nitrophenol 2,6-Nitrophenol 2,4,6-Nitrophenol
C1 8.61 173.84 165.23 16.23 166.22 149.99 8.838 173.62 164.78
C2 61.28 121.17 59.89 39.87 142.58 102.71 40.77 141.68 100.91
C3 49.78 132.67 82.89 43.39 139.06 95.67 46.62 135.84 89.22
C4 32.70 149.75 117.05 57.09 125.37 68.28 38.32 144.13 105.81
C5 50.59 131.87 81.28 45.32 137.14 91.82 47.57 134.89 87.32
C6 60.71 121.75 61.04 38.75 143.71 104.96 39.53 142.92 103.39
N9 144.60 403.00 258.4 140.59 398.99 258.4 135.74 394.14 258.40
N12 - - - 144.66 403.06 258.4 138.40 396.80 258.40
N15 - - - - - - 141.99 400.39 258.40
O10 351.77 671.77 320 367.36 687.36 320 370.92 690.92 320.0
O11 353.39 673.39 320 452.81 772.81 320 448.08 768.08 320.0
O13 - - - 384.59 704.59 320 371.00 693.00 322.0
O14 - - - 336.58 656.58 320 374.94 694.93 319.0
O16 - - - - - - 400.21 720.21 320.0
O17 - - - - - - 315.40 635.40 320.0
O18(12)(15) 196.50 123.49 73.01 183.18 136.81 46.37 156.37 163.62 7.25
H7 23.73 8.14 15.59 23.42 8.46 14.96 22.46 9.41 13.05
H8 23.87 8.01 15.86 23.60 8.28 15.32 22.85 9.02 13.83
H13 28.10 3.77 24.33 - - - - - -
H14 25.22 6.65 18.57 - - - - - -
H15 24.90 6.98 17.92 - - - - - -
H16 - - - 23.63 8.25 15.38 - - -
H17 - - - 24.77 7.10 16.67 - - -
H19 - - - - -   21.12 10.75 10.37
Table 5: Experimental and calculated 1H and 13C NMR chemical shift (ppm) of 2,4,6,-Nitrophenol.