return to home page

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

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3034 39 Ag 2995  
2 Ag 2132 53 Ag 2079  
3 Ag 1424 -6 Ag 1430  
4 Ag 860 -18 Ag 878  
5 Au 731 -5 Au 736  
6 B1u 3036 42 B1u 2994  
7 B1u 1606 -2 B1u 1608  
8 B1u 1371 1 B1u 1370  
9 B2g 876 -2 B2g 878 assumed under nu4
10 B2g 556 12 B2g 544 moved from nu9 moved from nu9
11 B2u 3118 38 B2u 3080  
12 B2u 1001 -59 B2u 1060  
13 B2u 192 -23 B2u 215  
14 B3g 3118 59 B3g 3059  
15 B3g 957   B3g   663 questionable
16 B3g 163 -167 B3g 330  
17 B3u 877 23 B3u 854  
18 B3u 229 14 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9684

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.