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Compare vibrational frequencies in CCCBDB for C2H4F2 (1,2-difluoroethane)

MP2/STO-3G

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 3339 2911   -63 Ag   2974  
2 Ag 1708 1490           
3 Ag 1605 1399           
4 Ag 1257 1096           
5 Ag 1103 962   -90 Ag   1052  
6 Ag 461 402   -55 Ag   457  
7 Au 3456 3013           
8 Au 1335 1164           
9 Au 854 745           
10 Au 78 68   -49 Au   117  
11 Bg 3444 3002           
12 Bg 1424 1242           
13 Bg 1222 1066           
14 Bu 3343 2915           
15 Bu 1722 1502           
16 Bu 1478 1288           
17 Bu 1267 1104           
18 Bu 291 254   -41 Bu   295  
The calculated vibrational frequencies were scaled by 0.8719

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.