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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2980 33 Ag 2947 renumbered from paper
2 Ag 2087 -167 Ag 2254  
3 Ag 1450 28 Ag 1422  
4 Ag 1311 -17 Ag 1328  
5 Ag 955 -68 Ag 1023  
6 Ag 878 69 Ag 809  
7 Ag 449 -59 Ag 508  
8 Ag 199 12 Ag 187  
9 Au 3079 94 Au 2985  
10 Au 1147 -50 Au 1197  
11 Au 733 -27 Au 760  
12 Au 340 -17 Au 357 from gauche form
13 Au 64   Au    
14 Bg 3067 85 Bg 2982  
15 Bg 1244 18 Bg 1226  
16 Bg 987 36 Bg 951  
17 Bg 310 -77 Bg 387  
18 Bu 2988 23 Bu 2965  
19 Bu 2091 -164 Bu 2255  
20 Bu 1465 40 Bu 1425  
21 Bu 1230 -40 Bu 1270  
22 Bu 836 -81 Bu 917  
23 Bu 457 -69 Bu 526  
24 Bu 117   Bu    
The calculated vibrational frequencies were scaled by 0.9252

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.