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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3080 A1 3080  
2   -3080 A1 3080  
3   -3050 A1 3050  
4   -1588 A1 1588  
5   -1480 A1 1480  
6   -1348 A1 1348  
7   -1176 A1 1176  
8   -1108 A1 1108  
9   -1021 A1 1021  
10   -1002 A1 1002  
11   -851 A1 851  
12   -680 A1 680  
13   -399 A1 399  
14   -975 A2 975  
15   -838 A2 838  
16   -399 A2 399  
17     A2   internal rotation
18   -998 B1 998  
19   -936 B1 936  
20   -791 B1 791  
21   -704 B1 704  
22   -675 B1 675  
23   -425 B1 425  
24   -180 B1 180  
25   -3080 B2 3080  
26   -3080 B2 3080  
27   -1612 B2 1612  
28   -1525 B2 1525  
29   -1460 B2 1460  
30   -1316 B2 1316  
31   -1308 B2 1308  
32   -1162 B2 1162  
33   -1069 B2 1069  
34   -613 B2 613  
35   -531 B2 531  
36   -265 B2 265  
The calculated vibrational frequencies were scaled by 0.974

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.