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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3099 19 A1 3080  
2 A1 3084 4 A1 3080  
3 A1 3073 23 A1 3050  
4 A1 1539 -49 A1 1588  
5 A1 1415 -65 A1 1480  
6 A1 1134 -214 A1 1348  
7 A1 1093 -83 A1 1176  
8 A1 1022 -86 A1 1108  
9 A1 959 -62 A1 1021  
10 A1 938 -64 A1 1002  
11 A1 707 -144 A1 851  
12 A1 572 -108 A1 680  
13 A1 315 -84 A1 399  
14 A2 926 -49 A2 975  
15 A2 805 -33 A2 838  
16 A2 378 -21 A2 399  
17 A2 54   A2   internal rotation
18 B1 943 -55 B1 998  
19 B1 876 -60 B1 936  
20 B1 712 -79 B1 791  
21 B1 649 -55 B1 704  
22 B1 541 -134 B1 675  
23 B1 386 -39 B1 425  
24 B1 146 -34 B1 180  
25 B2 3091 11 B2 3080  
26 B2 3080 -0 B2 3080  
27 B2 1557 -55 B2 1612  
28 B2 1440 -85 B2 1525  
29 B2 1389 -71 B2 1460  
30 B2 1224 -92 B2 1316  
31 B2 1216 -92 B2 1308  
32 B2 1099 -63 B2 1162  
33 B2 999 -70 B2 1069  
34 B2 570 -43 B2 613  
35 B2 428 -103 B2 531  
36 B2 161 -104 B2 265  
The calculated vibrational frequencies were scaled by 0.885

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.