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Compare vibrational frequencies in CCCBDB for C2H4 (Ethylene)

CCSD(T)=FULL/CEP-121G

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 3036 3036   9 Ag   3026  
2 Ag 1604 1604   -19 Ag   1623  
3 Ag 1329 1329   -13 Ag   1342  
4 Au 983 983   -40 Au   1023  
5 B1u 3010 3010   21 B1u   2989 sym was B3U
6 B1u 1470 1470   27 B1u   1444 sym was B3U
7 B2g 761 761   -179 B2g   940  
8 B2u 3134 3134   29 B2u   3105  
9 B2u 814 814   -12 B2u   826  
10 B3g 3104 3104   18 B3g   3086 sym was B1G
11 B3g 1220 1220   3 B3g   1217 sym was B1G
12 B3u 914 914   -36 B3u   949 sym was B1U
The calculated vibrational frequencies were scaled by 1

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.