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

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

B3PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3022 27 Ag 2995  
2 Ag 2139 60 Ag 2079  
3 Ag 1392 -38 Ag 1430  
4 Ag 875 -3 Ag 878  
5 Au 738 2 Au 736  
6 B1u 3025 31 B1u 2994  
7 B1u 1629 21 B1u 1608  
8 B1u 1339 -31 B1u 1370  
9 B2g 853 -25 B2g 878 assumed under nu4
10 B2g 429 -115 B2g 544 moved from nu9 moved from nu9
11 B2u 3109 29 B2u 3080  
12 B2u 984 -76 B2u 1060  
13 B2u 206 -9 B2u 215  
14 B3g 3109 50 B3g 3059  
15 B3g 938   B3g   663 questionable
16 B3g 151 -179 B3g 330  
17 B3u 858 4 B3u 854  
18 B3u 202 -13 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9646

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.