return to home page

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

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2995 -0 Ag 2995  
2 Ag 2160 81 Ag 2079  
3 Ag 1422 -8 Ag 1430  
4 Ag 861 -17 Ag 878  
5 Au 727 -9 Au 736  
6 B1u 2996 2 B1u 2994  
7 B1u 1635 27 B1u 1608  
8 B1u 1354 -16 B1u 1370  
9 B2g 885 7 B2g 878 assumed under nu4
10 B2g 504 -40 B2g 544 moved from nu9 moved from nu9
11 B2u 3068 -12 B2u 3080  
12 B2u 985 -75 B2u 1060  
13 B2u 201 -14 B2u 215  
14 B3g 3068 9 B3g 3059  
15 B3g 944   B3g   663 questionable
16 B3g 197 -133 B3g 330  
17 B3u 887 33 B3u 854  
18 B3u 218 3 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.898

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.