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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 2948 1 Ag 2947 renumbered from paper
2 Ag 2088 -166 Ag 2254  
3 Ag 1447 25 Ag 1422  
4 Ag 1346 18 Ag 1328  
5 Ag 1007 -16 Ag 1023  
6 Ag 931 122 Ag 809  
7 Ag 477 -31 Ag 508  
8 Ag 201 14 Ag 187  
9 Au 3012 27 Au 2985  
10 Au 1168 -29 Au 1197  
11 Au 748 -12 Au 760  
12 Au 355 -2 Au 357 from gauche form
13 Au 74   Au    
14 Bg 2996 14 Bg 2982  
15 Bg 1274 48 Bg 1226  
16 Bg 1010 59 Bg 951  
17 Bg 320 -67 Bg 387  
18 Bu 2956 -9 Bu 2965  
19 Bu 2091 -164 Bu 2255  
20 Bu 1451 26 Bu 1425  
21 Bu 1248 -22 Bu 1270  
22 Bu 896 -21 Bu 917  
23 Bu 478 -48 Bu 526  
24 Bu 119   Bu    
The calculated vibrational frequencies were scaled by 0.943

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.