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

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3013 18 Ag 2995  
2 Ag 2081 2 Ag 2079  
3 Ag 1483 53 Ag 1430  
4 Ag 843 -35 Ag 878  
5 Au 770 34 Au 736  
6 B1u 3014 20 B1u 2994  
7 B1u 1575 -33 B1u 1608  
8 B1u 1422 52 B1u 1370  
9 B2g 881 3 B2g 878 assumed under nu4
10 B2g 195 -349 B2g 544 moved from nu9 moved from nu9
11 B2u 3086 6 B2u 3080  
12 B2u 1070 10 B2u 1060  
13 B2u 195 -20 B2u 215  
14 B3g 3086 27 B3g 3059  
15 B3g 1047   B3g   663 questionable
16 B3g 219 -111 B3g 330  
17 B3u 887 33 B3u 854  
18 B3u 176 -39 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9545

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.