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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 3034 39 Ag 2995  
2 Ag 2112 33 Ag 2079  
3 Ag 1498 68 Ag 1430  
4 Ag 857 -21 Ag 878  
5 Au 749 13 Au 736  
6 B1u 3035 41 B1u 2994  
7 B1u 1610 2 B1u 1608  
8 B1u 1434 64 B1u 1370  
9 B2g 893 15 B2g 878 assumed under nu4
10 B2g 283 -261 B2g 544 moved from nu9 moved from nu9
11 B2u 3103 23 B2u 3080  
12 B2u 1078 18 B2u 1060  
13 B2u 197 -18 B2u 215  
14 B3g 3102 43 B3g 3059  
15 B3g 1060   B3g   663 questionable
16 B3g 255 -75 B3g 330  
17 B3u 898 44 B3u 854  
18 B3u 180 -35 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9723

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.