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

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3030 35 Ag 2995  
2 Ag 2138 59 Ag 2079  
3 Ag 1408 -22 Ag 1430  
4 Ag 877 -1 Ag 878  
5 Au 741 5 Au 736  
6 B1u 3033 39 B1u 2994  
7 B1u 1628 20 B1u 1608  
8 B1u 1354 -16 B1u 1370  
9 B2g 864 -14 B2g 878 assumed under nu4
10 B2g 395 -149 B2g 544 moved from nu9 moved from nu9
11 B2u 3113 33 B2u 3080  
12 B2u 996 -64 B2u 1060  
13 B2u 206 -9 B2u 215  
14 B3g 3113 54 B3g 3059  
15 B3g 947   B3g   663 questionable
16 B3g 67 -263 B3g 330  
17 B3u 869 15 B3u 854  
18 B3u 200 -15 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9704

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.