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Compare vibrational frequencies in CCCBDB for C2H4 (Ethylene)

QCISD(TQ)/CEP-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 3091 3091   65 Ag   3026  
2 Ag 1621 1621   -2 Ag   1623  
3 Ag 1327 1327   -15 Ag   1342  
4 Au 965 965   -58 Au   1023  
5 B1u 3064 3064   76 B1u   2989 sym was B3U
6 B1u 1462 1462   18 B1u   1444 sym was B3U
7 B2g 723 723   -217 B2g   940  
8 B2u 3188 3188   83 B2u   3105  
9 B2u 795 795   -31 B2u   826  
10 B3g 3144 3144   58 B3g   3086 sym was B1G
11 B3g 1189 1189   -28 B3g   1217 sym was B1G
12 B3u 891 891   -58 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.