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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2963 16 Ag 2947 renumbered from paper
2 Ag 2210 -44 Ag 2254  
3 Ag 1439 17 Ag 1422  
4 Ag 1357 29 Ag 1328  
5 Ag 1008 -15 Ag 1023  
6 Ag 925 116 Ag 809  
7 Ag 478 -30 Ag 508  
8 Ag 204 17 Ag 187  
9 Au 3024 39 Au 2985  
10 Au 1162 -35 Au 1197  
11 Au 740 -20 Au 760  
12 Au 347 -10 Au 357 from gauche form
13 Au 71   Au    
14 Bg 3008 26 Bg 2982  
15 Bg 1269 43 Bg 1226  
16 Bg 1005 54 Bg 951  
17 Bg 313 -74 Bg 387  
18 Bu 2970 5 Bu 2965  
19 Bu 2211 -44 Bu 2255  
20 Bu 1445 20 Bu 1425  
21 Bu 1253 -17 Bu 1270  
22 Bu 888 -29 Bu 917  
23 Bu 476 -50 Bu 526  
24 Bu 121   Bu    
The calculated vibrational frequencies were scaled by 0.9454

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.