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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3099 19 A1 3080  
2 A1 3081 1 A1 3080  
3 A1 3065 15 A1 3050  
4 A1 1532 -56 A1 1588  
5 A1 1394 -86 A1 1480  
6 A1 1120 -228 A1 1348  
7 A1 1078 -98 A1 1176  
8 A1 1007 -101 A1 1108  
9 A1 936 -85 A1 1021  
10 A1 930 -72 A1 1002  
11 A1 704 -147 A1 851  
12 A1 572 -108 A1 680  
13 A1 305 -94 A1 399  
14 A2 916 -59 A2 975  
15 A2 798 -40 A2 838  
16 A2 375 -24 A2 399  
17 A2 68   A2   internal rotation
18 B1 935 -63 B1 998  
19 B1 868 -68 B1 936  
20 B1 704 -87 B1 791  
21 B1 649 -55 B1 704  
22 B1 543 -132 B1 675  
23 B1 382 -43 B1 425  
24 B1 141 -39 B1 180  
25 B2 3090 10 B2 3080  
26 B2 3067 -13 B2 3080  
27 B2 1561 -51 B2 1612  
28 B2 1436 -89 B2 1525  
29 B2 1384 -76 B2 1460  
30 B2 1289 -27 B2 1316  
31 B2 1195 -113 B2 1308  
32 B2 1088 -74 B2 1162  
33 B2 962 -107 B2 1069  
34 B2 565 -48 B2 613  
35 B2 430 -101 B2 531  
36 B2 129 -136 B2 265  
The calculated vibrational frequencies were scaled by 0.8955

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.