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

Compare vibrational frequencies in CCCBDB for C6H5NO2 (Nitrobenzene)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3107 27 A1 3080  
2 A 3085 5 A1 3080  
3 A1 3065 15 A1 3050  
4 A 1559 -29 A1 1588  
5 A1 1442 -38 A1 1480  
6 A 1318 -30 A1 1348  
7 A1 1143 -33 A1 1176  
8 A 1082 -26 A1 1108  
9 A1 993 -28 A1 1021  
10 A 960 -42 A1 1002  
11 A1 800 -51 A1 851  
12 A 800 120 A1 680  
13 A1 378 -21 A1 399  
14 A 649 -326 A2 975  
15 A2 774 -64 A2 838  
16 A 364 -35 A2 399  
17 A2 33i   A2   internal rotation
18 B 3104 2106 B1 998  
19 B1 828 -108 B1 936  
20 B 1661 870 B1 791  
21 B1 624 -80 B1 704  
22 B 1418 743 B1 675  
23 B1 293 -132 B1 425  
24 B 1272 1092 B1 180  
25 B2 3106 26 B2 3080  
26 B 1051 -2029 B2 3080  
27 B2 1662 50 B2 1612  
28 B 829 -696 B2 1525  
29 B2 1418 -42 B2 1460  
30 B 642 -674 B2 1316  
31 B2 1271 -37 B2 1308  
32 B 500 -662 B2 1162  
33 B2 1051 -18 B2 1069  
34 B 359 -254 B2 613  
35 B2 491 -40 B2 531  
36 B 150 -115 B2 265  
The calculated vibrational frequencies were scaled by 0.9406

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.