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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

QCISD/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3008 -2 A1 3010  
2 A1 2997 -5 A1 3002  
3 A1 1767 24 A1 1743  
4 A1 1443 6 A1 1437  
5 A1 1398 -12 A1 1410  
6 A1 1029 -7 A1 1036  
7 A1 1020 18 A1 1002  
8 A1 716 -7 A1 723  
9 A2 3069 18 A2 3051  
10 A2 1134 -10 A2 1144  
11 A2 923 -14 A2 937  
12 A2 597 -19 A2 616  
13 B1 3081 10 B1 3071  
14 B1 1066 -6 B1 1072  
15 B1 853 -36 B1 889  
16 B1 737 -11 B1 748  
17 B1 268 -92 B1 360  
18 B2 3091 5 B2 3086  
19 B2 2993 -6 B2 2999  
20 B2 1409 56 B2 1353  
21 B2 1104 -70 B2 1174  
22 B2 1046 -79 B2 1125  
23 B2 877 85 B2 792  
24 B2 336 46 B2 290  
The calculated vibrational frequencies were scaled by 0.9541

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.