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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3088 8 A1 3080  
2 A1 1591 -1489 A1 3080  
3 A1 1460 -1590 A1 3050  
4 A1 1355 -233 A1 1588  
5 A1 1149 -331 A1 1480  
6 A1 1088 -260 A1 1348  
7 A1 1010 -166 A1 1176  
8 A1 986 -122 A1 1108  
9 A1 841 -180 A1 1021  
10 A1 673 -329 A1 1002  
11 A1 385 -466 A1 851  
12 A2 971 291 A1 680  
13 A2 836 437 A1 399  
14 A2 408 -567 A2 975  
15 A2 61 -777 A2 838  
16 B1 993 594 A2 399  
17 B1 940   A2   internal rotation
18 B1 787 -211 B1 998  
19 B1 697 -239 B1 936  
20 B1 675 -116 B1 791  
21 B1 437 -267 B1 704  
22 B1 167 -508 B1 675  
23 B2 3141 2716 B1 425  
24 B2 3101 2921 B1 180  
25 B2 1625 -1455 B2 3080  
26 B2 1576 -1504 B2 3080  
27 B2 1441 -171 B2 1612  
28 B2 1334 -191 B2 1525  
29 B2 1279 -181 B2 1460  
30 B2 1137 -179 B2 1316  
31 B2 1059 -249 B2 1308  
32 B2 604 -558 B2 1162  
33 B2 512 -557 B2 1069  
34 B2 250 -363 B2 613  
35 A1 3141 2610 B2 531  
36 A1 3110 2845 B2 265  
The calculated vibrational frequencies were scaled by 0.97

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.