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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3115 35 A1 3080  
2 A1 3084 4 A1 3080  
3 A1 3062 12 A1 3050  
4 A1 1589 1 A1 1588  
5 A1 1465 -15 A1 1480  
6 A1 1354 6 A1 1348  
7 A1 1153 -23 A1 1176  
8 A1 1089 -19 A1 1108  
9 A1 1002 -19 A1 1021  
10 A1 969 -33 A1 1002  
11 A1 815 -36 A1 851  
12 A1 659 -21 A1 680  
13 A1 383 -16 A1 399  
14 A2 902 -73 A2 975  
15 A2 807 -31 A2 838  
16 A2 380 -19 A2 399  
17 A2 40   A2   internal rotation
18 B1 896 -102 B1 998  
19 B1 872 -64 B1 936  
20 B1 734 -57 B1 791  
21 B1 668 -36 B1 704  
22 B1 521 -154 B1 675  
23 B1 401 -24 B1 425  
24 B1 162 -18 B1 180  
25 B2 3115 35 B2 3080  
26 B2 3075 -5 B2 3080  
27 B2 1609 -3 B2 1612  
28 B2 1534 9 B2 1525  
29 B2 1437 -23 B2 1460  
30 B2 1286 -30 B2 1316  
31 B2 1260 -48 B2 1308  
32 B2 1133 -29 B2 1162  
33 B2 1059 -10 B2 1069  
34 B2 592 -21 B2 613  
35 B2 496 -35 B2 531  
36 B2 251 -14 B2 265  
The calculated vibrational frequencies were scaled by 0.9414

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.