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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2970 23 Ag 2947 renumbered from paper
2 Ag 2146 -108 Ag 2254  
3 Ag 1428 6 Ag 1422  
4 Ag 1317 -11 Ag 1328  
5 Ag 989 -34 Ag 1023  
6 Ag 894 85 Ag 809  
7 Ag 460 -48 Ag 508  
8 Ag 204 17 Ag 187  
9 Au 3067 82 Au 2985  
10 Au 1135 -62 Au 1197  
11 Au 725 -35 Au 760  
12 Au 352 -5 Au 357 from gauche form
13 Au 64   Au    
14 Bg 3057 75 Bg 2982  
15 Bg 1233 7 Bg 1226  
16 Bg 980 29 Bg 951  
17 Bg 321 -66 Bg 387  
18 Bu 2975 10 Bu 2965  
19 Bu 2149 -106 Bu 2255  
20 Bu 1441 16 Bu 1425  
21 Bu 1219 -51 Bu 1270  
22 Bu 857 -60 Bu 917  
23 Bu 468 -58 Bu 526  
24 Bu 118   Bu    
The calculated vibrational frequencies were scaled by 0.8789

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.