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

Compare vibrational frequencies in CCCBDB for H2CCCCH2 (Butatriene)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3025 30 Ag 2995  
2 Ag 2058 -21 Ag 2079  
3 Ag 1419 -11 Ag 1430  
4 Ag 843 -35 Ag 878  
5 Au 739 3 Au 736  
6 B1u 3026 32 B1u 2994  
7 B1u 1576 -32 B1u 1608  
8 B1u 1358 -12 B1u 1370  
9 B2g 812 -66 B2g 878 assumed under nu4
10 B2g 433 -111 B2g 544 moved from nu9 moved from nu9
11 B2u 3115 35 B2u 3080  
12 B2u 1001 -59 B2u 1060  
13 B2u 206 -9 B2u 215  
14 B3g 3115 56 B3g 3059  
15 B3g 971   B3g   663 questionable
16 B3g 290 -40 B3g 330  
17 B3u 815 -39 B3u 854  
18 B3u 203 -12 B3u 215 asssumed from nu13
The calculated vibrational frequencies were scaled by 0.9406

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.