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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2944 -3 Ag 2947 renumbered from paper
2 Ag 2010 -244 Ag 2254  
3 Ag 1485 63 Ag 1422  
4 Ag 1367 39 Ag 1328  
5 Ag 990 -33 Ag 1023  
6 Ag 919 110 Ag 809  
7 Ag 462 -46 Ag 508  
8 Ag 187 0 Ag 187  
9 Au 3005 20 Au 2985  
10 Au 1193 -4 Au 1197  
11 Au 765 5 Au 760  
12 Au 321 -36 Au 357 from gauche form
13 Au 72   Au    
14 Bg 2986 4 Bg 2982  
15 Bg 1296 70 Bg 1226  
16 Bg 1048 97 Bg 951  
17 Bg 277 -110 Bg 387  
18 Bu 2952 -13 Bu 2965  
19 Bu 2014 -241 Bu 2255  
20 Bu 1490 65 Bu 1425  
21 Bu 1294 24 Bu 1270  
22 Bu 877 -40 Bu 917  
23 Bu 448 -78 Bu 526  
24 Bu 113   Bu    
The calculated vibrational frequencies were scaled by 0.9568

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.