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

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

MP4/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3011 16 Ag 2995  
2 Ag 2062 -17 Ag 2079  
3 Ag 1485 55 Ag 1430  
4 Ag 839 -39 Ag 878  
5 Au 754 18 Au 736  
6 B1u 3013 19 B1u 2994  
7 B1u 1571 -37 B1u 1608  
8 B1u 1419 49 B1u 1370  
9 B2g 864 -14 B2g 878 assumed under nu4
10 B2g 257 -287 B2g 544 moved from nu9 moved from nu9
11 B2u 3083 3 B2u 3080  
12 B2u 1071 11 B2u 1060  
13 B2u 193 -22 B2u 215  
14 B3g 3083 24 B3g 3059  
15 B3g 1049   B3g   663 questionable
16 B3g 241 -89 B3g 330  
17 B3u 868 14 B3u 854  
18 B3u 180 -35 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9698

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.