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

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

CISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3002 7 Ag 2995  
2 Ag 2119 40 Ag 2079  
3 Ag 1462 32 Ag 1430  
4 Ag 857 -21 Ag 878  
5 Au 752 16 Au 736  
6 B1u 3001 7 B1u 2994  
7 B1u 1612 4 B1u 1608  
8 B1u 1401 31 B1u 1370  
9 B2g 905 27 B2g 878 assumed under nu4
10 B2g 160 -384 B2g 544 moved from nu9 moved from nu9
11 B2u 3075 -5 B2u 3080  
12 B2u 1051 -9 B2u 1060  
13 B2u 206 -9 B2u 215  
14 B3g 3075 16 B3g 3059  
15 B3g 1027   B3g   663 questionable
16 B3g 283 -47 B3g 330  
17 B3u 912 58 B3u 854  
18 B3u 179 -36 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9378

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.