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Compare vibrational frequencies in CCCBDB for C2H4 (Ethylene)

CCSD=FULL/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 3381 3381   354 Ag   3026  
2 Ag 1778 1778   155 Ag   1623  
3 Ag 1442 1442   100 Ag   1342  
4 Au 1109 1109   86 Au   1023  
5 B1u 3356 3356   367 B1u   2989 sym was B3U
6 B1u 1599 1599   156 B1u   1444 sym was B3U
7 B2g 953 953   13 B2g   940  
8 B2u 3513 3513   408 B2u   3105  
9 B2u 865 865   39 B2u   826  
10 B3g 3500 3500   414 B3g   3086 sym was B1G
11 B3g 1328 1328   111 B3g   1217 sym was B1G
12 B3u 991 991   41 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.