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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2959 12 Ag 2947 renumbered from paper
2 Ag 2070 -184 Ag 2254  
3 Ag 1425 3 Ag 1422  
4 Ag 1334 6 Ag 1328  
5 Ag 1002 -21 Ag 1023  
6 Ag 922 113 Ag 809  
7 Ag 473 -35 Ag 508  
8 Ag 197 10 Ag 187  
9 Au 3027 42 Au 2985  
10 Au 1150 -47 Au 1197  
11 Au 735 -25 Au 760  
12 Au 335 -22 Au 357 from gauche form
13 Au 71   Au    
14 Bg 3012 30 Bg 2982  
15 Bg 1259 33 Bg 1226  
16 Bg 994 43 Bg 951  
17 Bg 300 -87 Bg 387  
18 Bu 2968 3 Bu 2965  
19 Bu 2074 -182 Bu 2255  
20 Bu 1430 5 Bu 1425  
21 Bu 1237 -33 Bu 1270  
22 Bu 888 -29 Bu 917  
23 Bu 467 -59 Bu 526  
24 Bu 117   Bu    
The calculated vibrational frequencies were scaled by 0.9406

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.