return to home page

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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2969 22 Ag 2947 renumbered from paper
2 Ag 1843 -411 Ag 2254  
3 Ag 1455 33 Ag 1422  
4 Ag 1339 11 Ag 1328  
5 Ag 996 -27 Ag 1023  
6 Ag 875 66 Ag 809  
7 Ag 439 -69 Ag 508  
8 Ag 194 7 Ag 187  
9 Au 3070 85 Au 2985  
10 Au 1154 -43 Au 1197  
11 Au 730 -30 Au 760  
12 Au 323 -34 Au 357 from gauche form
13 Au 64   Au    
14 Bg 3062 80 Bg 2982  
15 Bg 1251 25 Bg 1226  
16 Bg 1001 50 Bg 951  
17 Bg 291 -96 Bg 387  
18 Bu 2973 8 Bu 2965  
19 Bu 1846 -409 Bu 2255  
20 Bu 1469 44 Bu 1425  
21 Bu 1233 -37 Bu 1270  
22 Bu 824 -93 Bu 917  
23 Bu 442 -84 Bu 526  
24 Bu 113   Bu    
The calculated vibrational frequencies were scaled by 0.8719

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.