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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 3003 8 Ag 2995  
2 Ag 2074 -5 Ag 2079  
3 Ag 1478 48 Ag 1430  
4 Ag 840 -38 Ag 878  
5 Au 768 32 Au 736  
6 B1u 3004 10 B1u 2994  
7 B1u 1570 -38 B1u 1608  
8 B1u 1417 47 B1u 1370  
9 B2g 878 -0 B2g 878 assumed under nu4
10 B2g 194 -350 B2g 544 moved from nu9 moved from nu9
11 B2u 3076 -4 B2u 3080  
12 B2u 1066 6 B2u 1060  
13 B2u 195 -20 B2u 215  
14 B3g 3076 17 B3g 3059  
15 B3g 1044   B3g   663 questionable
16 B3g 218 -112 B3g 330  
17 B3u 884 30 B3u 854  
18 B3u 175 -40 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9513

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.