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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 2953 6 Ag 2947 renumbered from paper
2 Ag 2075 -179 Ag 2254  
3 Ag 1429 7 Ag 1422  
4 Ag 1334 6 Ag 1328  
5 Ag 1001 -22 Ag 1023  
6 Ag 924 115 Ag 809  
7 Ag 474 -34 Ag 508  
8 Ag 200 13 Ag 187  
9 Au 3020 35 Au 2985  
10 Au 1158 -39 Au 1197  
11 Au 736 -24 Au 760  
12 Au 354 -3 Au 357 from gauche form
13 Au 74   Au    
14 Bg 3004 22 Bg 2982  
15 Bg 1264 38 Bg 1226  
16 Bg 998 47 Bg 951  
17 Bg 317 -70 Bg 387  
18 Bu 2960 -5 Bu 2965  
19 Bu 2078 -177 Bu 2255  
20 Bu 1434 9 Bu 1425  
21 Bu 1235 -35 Bu 1270  
22 Bu 889 -28 Bu 917  
23 Bu 474 -52 Bu 526  
24 Bu 118   Bu    
The calculated vibrational frequencies were scaled by 0.9365

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.