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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2950 3 Ag 2947 renumbered from paper
2 Ag 1972 -282 Ag 2254  
3 Ag 1466 44 Ag 1422  
4 Ag 1370 42 Ag 1328  
5 Ag 989 -34 Ag 1023  
6 Ag 914 105 Ag 809  
7 Ag 468 -40 Ag 508  
8 Ag 206 19 Ag 187  
9 Au 3027 42 Au 2985  
10 Au 1195 -2 Au 1197  
11 Au 768 8 Au 760  
12 Au 354 -3 Au 357 from gauche form
13 Au 74   Au    
14 Bg 3010 28 Bg 2982  
15 Bg 1289 63 Bg 1226  
16 Bg 1050 99 Bg 951  
17 Bg 319 -68 Bg 387  
18 Bu 2956 -9 Bu 2965  
19 Bu 1976 -279 Bu 2255  
20 Bu 1467 42 Bu 1425  
21 Bu 1286 16 Bu 1270  
22 Bu 867 -50 Bu 917  
23 Bu 474 -52 Bu 526  
24 Bu 122   Bu    
The calculated vibrational frequencies were scaled by 0.9631

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.