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

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

CCD/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2984 -11 Ag 2995  
2 Ag 2078 -1 Ag 2079  
3 Ag 1473 43 Ag 1430  
4 Ag 843 -35 Ag 878  
5 Au 737 1 Au 736  
6 B1u 2986 -8 B1u 2994  
7 B1u 1583 -25 B1u 1608  
8 B1u 1411 41 B1u 1370  
9 B2g 878 0 B2g 878 assumed under nu4
10 B2g 278 -266 B2g 544 moved from nu9 moved from nu9
11 B2u 3052 -28 B2u 3080  
12 B2u 1061 1 B2u 1060  
13 B2u 194 -21 B2u 215  
14 B3g 3052 -7 B3g 3059  
15 B3g 1042   B3g   663 questionable
16 B3g 250 -80 B3g 330  
17 B3u 884 30 B3u 854  
18 B3u 177 -38 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9565

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.