return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C4H4N2 (Succinonitrile)

MP2/6-31G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 3077 2944   -3 Ag   2947 renumbered from paper
2 Ag 2101 2010   -244 Ag   2254  
3 Ag 1552 1485   63 Ag   1422  
4 Ag 1428 1367   39 Ag   1328  
5 Ag 1034 990   -33 Ag   1023  
6 Ag 961 919   110 Ag   809  
7 Ag 483 462   -46 Ag   508  
8 Ag 195 187   0 Ag   187  
9 Au 3141 3005   20 Au   2985  
10 Au 1247 1193   -4 Au   1197  
11 Au 799 765   5 Au   760  
12 Au 336 321   -36 Au   357 from gauche form
13 Au 75 72    Au      
14 Bg 3121 2986   4 Bg   2982  
15 Bg 1355 1296   70 Bg   1226  
16 Bg 1095 1048   97 Bg   951  
17 Bg 290 277   -110 Bg   387  
18 Bu 3086 2952   -13 Bu   2965  
19 Bu 2105 2014   -241 Bu   2255  
20 Bu 1557 1490   65 Bu   1425  
21 Bu 1352 1294   24 Bu   1270  
22 Bu 916 877   -40 Bu   917  
23 Bu 468 448   -78 Bu   526  
24 Bu 118 113    Bu      
The calculated vibrational frequencies were scaled by 0.9568

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.