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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2964 17 Ag 2947 renumbered from paper
2 Ag 2042 -212 Ag 2254  
3 Ag 1441 19 Ag 1422  
4 Ag 1343 15 Ag 1328  
5 Ag 1005 -18 Ag 1023  
6 Ag 919 110 Ag 809  
7 Ag 476 -32 Ag 508  
8 Ag 197 10 Ag 187  
9 Au 3037 52 Au 2985  
10 Au 1166 -31 Au 1197  
11 Au 730 -30 Au 760  
12 Au 346 -11 Au 357 from gauche form
13 Au 74   Au    
14 Bg 3020 38 Bg 2982  
15 Bg 1272 46 Bg 1226  
16 Bg 1001 50 Bg 951  
17 Bg 309 -78 Bg 387  
18 Bu 2971 6 Bu 2965  
19 Bu 2045 -210 Bu 2255  
20 Bu 1446 21 Bu 1425  
21 Bu 1235 -35 Bu 1270  
22 Bu 878 -39 Bu 917  
23 Bu 474 -52 Bu 526  
24 Bu 116   Bu    
The calculated vibrational frequencies were scaled by 0.9528

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.