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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2955 8 Ag 2947 renumbered from paper
2 Ag 1975 -279 Ag 2254  
3 Ag 1469 47 Ag 1422  
4 Ag 1372 44 Ag 1328  
5 Ag 991 -32 Ag 1023  
6 Ag 916 107 Ag 809  
7 Ag 469 -39 Ag 508  
8 Ag 206 19 Ag 187  
9 Au 3032 47 Au 2985  
10 Au 1197 0 Au 1197  
11 Au 770 10 Au 760  
12 Au 355 -2 Au 357 from gauche form
13 Au 74   Au    
14 Bg 3015 33 Bg 2982  
15 Bg 1292 66 Bg 1226  
16 Bg 1052 101 Bg 951  
17 Bg 319 -68 Bg 387  
18 Bu 2962 -3 Bu 2965  
19 Bu 1980 -275 Bu 2255  
20 Bu 1470 45 Bu 1425  
21 Bu 1288 18 Bu 1270  
22 Bu 869 -48 Bu 917  
23 Bu 475 -51 Bu 526  
24 Bu 122   Bu    
The calculated vibrational frequencies were scaled by 0.9653

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.