return to home page

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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2973 26 Ag 2947 renumbered from paper
2 Ag 1950 -304 Ag 2254  
3 Ag 1463 41 Ag 1422  
4 Ag 1372 44 Ag 1328  
5 Ag 1002 -21 Ag 1023  
6 Ag 913 104 Ag 809  
7 Ag 462 -46 Ag 508  
8 Ag 201 14 Ag 187  
9 Au 3057 72 Au 2985  
10 Au 1189 -8 Au 1197  
11 Au 765 5 Au 760  
12 Au 341 -16 Au 357 from gauche form
13 Au 77   Au    
14 Bg 3040 58 Bg 2982  
15 Bg 1293 67 Bg 1226  
16 Bg 1036 85 Bg 951  
17 Bg 301 -86 Bg 387  
18 Bu 2979 14 Bu 2965  
19 Bu 1955 -300 Bu 2255  
20 Bu 1466 41 Bu 1425  
21 Bu 1279 9 Bu 1270  
22 Bu 867 -50 Bu 917  
23 Bu 457 -69 Bu 526  
24 Bu 117   Bu    
The calculated vibrational frequencies were scaled by 0.9663

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.