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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3092 12 A1 3080  
2 A1 3067 -13 A1 3080  
3 A1 3048 -2 A1 3050  
4 A1 1572 -16 A1 1588  
5 A1 1453 -27 A1 1480  
6 A1 1339 -9 A1 1348  
7 A1 1157 -19 A1 1176  
8 A1 1088 -20 A1 1108  
9 A1 1003 -18 A1 1021  
10 A1 967 -35 A1 1002  
11 A1 807 -44 A1 851  
12 A1 656 -24 A1 680  
13 A1 382 -17 A1 399  
14 A2 858 -117 A2 975  
15 A2 781 -57 A2 838  
16 A2 375 -24 A2 399  
17 A2 31   A2   internal rotation
18 B1 852 -146 B1 998  
19 B1 835 -101 B1 936  
20 B1 718 -73 B1 791  
21 B1 652 -52 B1 704  
22 B1 470 -205 B1 675  
23 B1 396 -29 B1 425  
24 B1 160 -20 B1 180  
25 B2 3093 13 B2 3080  
26 B2 3059 -21 B2 3080  
27 B2 1694 82 B2 1612  
28 B2 1582 57 B2 1525  
29 B2 1429 -31 B2 1460  
30 B2 1398 82 B2 1316  
31 B2 1278 -30 B2 1308  
32 B2 1148 -14 B2 1162  
33 B2 1062 -7 B2 1069  
34 B2 590 -23 B2 613  
35 B2 498 -33 B2 531  
36 B2 251 -14 B2 265  
The calculated vibrational frequencies were scaled by 0.943

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.