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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3080 -0 A1 3080  
2 A1 3071 -9 A1 3080  
3 A1 3060 10 A1 3050  
4 A1 1510 -78 A1 1588  
5 A1 1409 -71 A1 1480  
6 A1 1178 -170 A1 1348  
7 A1 1086 -90 A1 1176  
8 A1 1030 -78 A1 1108  
9 A1 950 -71 A1 1021  
10 A1 928 -74 A1 1002  
11 A1 707 -144 A1 851  
12 A1 564 -116 A1 680  
13 A1 321 -78 A1 399  
14 A2 924 -51 A2 975  
15 A2 808 -30 A2 838  
16 A2 382 -17 A2 399  
17 A2 46   A2   internal rotation
18 B1 939 -59 B1 998  
19 B1 866 -70 B1 936  
20 B1 710 -81 B1 791  
21 B1 657 -47 B1 704  
22 B1 529 -146 B1 675  
23 B1 385 -40 B1 425  
24 B1 150 -30 B1 180  
25 B2 3074 -6 B2 3080  
26 B2 3064 -16 B2 3080  
27 B2 1806 194 B2 1612  
28 B2 1512 -13 B2 1525  
29 B2 1380 -80 B2 1460  
30 B2 1226 -90 B2 1316  
31 B2 1134 -174 B2 1308  
32 B2 1062 -100 B2 1162  
33 B2 992 -77 B2 1069  
34 B2 568 -45 B2 613  
35 B2 428 -103 B2 531  
36 B2 169 -96 B2 265  
The calculated vibrational frequencies were scaled by 0.8719

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.