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

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

CID/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2997 2 Ag 2995  
2 Ag 2119 40 Ag 2079  
3 Ag 1459 29 Ag 1430  
4 Ag 857 -21 Ag 878  
5 Au 751 15 Au 736  
6 B1u 2996 2 B1u 2994  
7 B1u 1613 5 B1u 1608  
8 B1u 1398 28 B1u 1370  
9 B2g 904 26 B2g 878 assumed under nu4
10 B2g 130 -414 B2g 544 moved from nu9 moved from nu9
11 B2u 3070 -10 B2u 3080  
12 B2u 1048 -12 B2u 1060  
13 B2u 205 -10 B2u 215  
14 B3g 3070 11 B3g 3059  
15 B3g 1024   B3g   663 questionable
16 B3g 278 -52 B3g 330  
17 B3u 911 57 B3u 854  
18 B3u 177 -38 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9352

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.