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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

MP3/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3091 11 A1 3080  
2 A1 3063 -17 A1 3080  
3 A1 3042 -8 A1 3050  
4 A1 1596 8 A1 1588  
5 A1 1471 -9 A1 1480  
6 A1 1420 72 A1 1348  
7 A1 1162 -14 A1 1176  
8 A1 1110 2 A1 1108  
9 A1 1009 -12 A1 1021  
10 A1 974 -28 A1 1002  
11 A1 836 -15 A1 851  
12 A1 668 -12 A1 680  
13 A1 388 -11 A1 399  
14 A2 879 -96 A2 975  
15 A2 798 -40 A2 838  
16 A2 380 -19 A2 399  
17 A2 37   A2   internal rotation
18 B1 871 -127 B1 998  
19 B1 854 -82 B1 936  
20 B1 736 -55 B1 791  
21 B1 673 -31 B1 704  
22 B1 511 -164 B1 675  
23 B1 403 -22 B1 425  
24 B1 164 -16 B1 180  
25 B2 3091 11 B2 3080  
26 B2 3054 -26 B2 3080  
27 B2 1693 81 B2 1612  
28 B2 1599 74 B2 1525  
29 B2 1443 -17 B2 1460  
30 B2 1289 -27 B2 1316  
31 B2 1261 -47 B2 1308  
32 B2 1140 -22 B2 1162  
33 B2 1066 -3 B2 1069  
34 B2 596 -17 B2 613  
35 B2 507 -24 B2 531  
36 B2 255 -10 B2 265  
The calculated vibrational frequencies were scaled by 0.9386

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.