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Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

B3LYP/cc-pVDZ

17 05 22 16 49
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 Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.