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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3063 -17 A1 3080  
2 A1 3052 -28 A1 3080  
3 A1 3035 -15 A1 3050  
4 A1 1565 -23 A1 1588  
5 A1 1441 -39 A1 1480  
6 A1 1245 -103 A1 1348  
7 A1 1103 -73 A1 1176  
8 A1 1055 -53 A1 1108  
9 A1 971 -50 A1 1021  
10 A1 943 -59 A1 1002  
11 A1 729 -122 A1 851  
12 A1 577 -103 A1 680  
13 A1 335 -64 A1 399  
14 A2 971 -4 A2 975  
15 A2 839 1 A2 838  
16 A2 391 -8 A2 399  
17 A2 44   A2   internal rotation
18 B1 987 -11 B1 998  
19 B1 921 -15 B1 936  
20 B1 746 -45 B1 791  
21 B1 667 -37 B1 704  
22 B1 562 -113 B1 675  
23 B1 400 -25 B1 425  
24 B1 156 -24 B1 180  
25 B2 3059 -21 B2 3080  
26 B2 3048 -32 B2 3080  
27 B2 1580 -32 B2 1612  
28 B2 1452 -73 B2 1525  
29 B2 1386 -74 B2 1460  
30 B2 1236 -80 B2 1316  
31 B2 1120 -188 B2 1308  
32 B2 1023 -139 B2 1162  
33 B2 958 -111 B2 1069  
34 B2 575 -38 B2 613  
35 B2 426 -105 B2 531  
36 B2 185 -80 B2 265  
The calculated vibrational frequencies were scaled by 0.8165

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.