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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C2H4 (Ethylene)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3045 19 Ag 3026  
2 Ag 1583 -40 Ag 1623  
3 Ag 1327 -15 Ag 1342  
4 Au 1005 -18 Au 1023  
5 B1u 3018 30 B1u 2989 sym was B3U
6 B1u 1455 11 B1u 1444 sym was B3U
7 B2g 782 -157 B2g 940  
8 B2u 3153 48 B2u 3105  
9 B2u 796 -30 B2u 826  
10 B3g 3119 33 B3g 3086 sym was B1G
11 B3g 1217 0 B3g 1217 sym was B1G
12 B3u 927 -23 B3u 949 sym was B1U
The calculated vibrational frequencies were scaled by 0.9631

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.