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Compare vibrational frequencies in CCCBDB for C2H4 (Ethylene)

CCD/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 3110 2933   -93 Ag   3026  
2 Ag 1652 1558   -65 Ag   1623  
3 Ag 1346 1270   -73 Ag   1342  
4 Au 985 929   -94 Au   1023  
5 B1u 3082 2906   -82 B1u   2989 sym was B3U
6 B1u 1470 1387   -57 B1u   1444 sym was B3U
7 B2g 767 723   -216 B2g   940  
8 B2u 3203 3021   -84 B2u   3105  
9 B2u 802 757   -69 B2u   826  
10 B3g 3159 2979   -107 B3g   3086 sym was B1G
11 B3g 1198 1130   -87 B3g   1217 sym was B1G
12 B3u 913 861   -88 B3u   949 sym was B1U
The calculated vibrational frequencies were scaled by 0.9431

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.