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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3105 25 A1 3080  
2 A1 3090 10 A1 3080  
3 A1 3078 28 A1 3050  
4 A1 1533 -55 A1 1588  
5 A1 1417 -63 A1 1480  
6 A1 1119 -229 A1 1348  
7 A1 1093 -83 A1 1176  
8 A1 1018 -90 A1 1108  
9 A1 958 -63 A1 1021  
10 A1 941 -61 A1 1002  
11 A1 704 -147 A1 851  
12 A1 569 -111 A1 680  
13 A1 313 -86 A1 399  
14 A2 928 -47 A2 975  
15 A2 808 -30 A2 838  
16 A2 380 -19 A2 399  
17 A2 58   A2   internal rotation
18 B1 944 -54 B1 998  
19 B1 879 -57 B1 936  
20 B1 713 -78 B1 791  
21 B1 649 -55 B1 704  
22 B1 534 -141 B1 675  
23 B1 385 -40 B1 425  
24 B1 146 -34 B1 180  
25 B2 3096 16 B2 3080  
26 B2 3085 5 B2 3080  
27 B2 1551 -61 B2 1612  
28 B2 1424 -101 B2 1525  
29 B2 1383 -77 B2 1460  
30 B2 1227 -89 B2 1316  
31 B2 1201 -107 B2 1308  
32 B2 1103 -59 B2 1162  
33 B2 999 -70 B2 1069  
34 B2 574 -39 B2 613  
35 B2 425 -106 B2 531  
36 B2 158 -107 B2 265  
The calculated vibrational frequencies were scaled by 0.8924

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.