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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3120 40 A1 3080  
2 A1 3103 23 A1 3080  
3 A1 3091 41 A1 3050  
4 A1 1518 -70 A1 1588  
5 A1 1414 -66 A1 1480  
6 A1 1100 -248 A1 1348  
7 A1 1061 -115 A1 1176  
8 A1 997 -111 A1 1108  
9 A1 958 -63 A1 1021  
10 A1 941 -61 A1 1002  
11 A1 684 -167 A1 851  
12 A1 566 -114 A1 680  
13 A1 295 -104 A1 399  
14 A2 913 -62 A2 975  
15 A2 800 -38 A2 838  
16 A2 377 -22 A2 399  
17 A2 58   A2   internal rotation
18 B1 930 -68 B1 998  
19 B1 865 -71 B1 936  
20 B1 701 -90 B1 791  
21 B1 641 -63 B1 704  
22 B1 519 -156 B1 675  
23 B1 380 -45 B1 425  
24 B1 139 -41 B1 180  
25 B2 3110 30 B2 3080  
26 B2 3095 15 B2 3080  
27 B2 1538 -74 B2 1612  
28 B2 1410 -115 B2 1525  
29 B2 1348 -112 B2 1460  
30 B2 1235 -81 B2 1316  
31 B2 1224 -84 B2 1308  
32 B2 1114 -48 B2 1162  
33 B2 1000 -69 B2 1069  
34 B2 576 -37 B2 613  
35 B2 418 -113 B2 531  
36 B2 147 -118 B2 265  
The calculated vibrational frequencies were scaled by 0.9252

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.