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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3024 14 A1 3010  
2 A1 3009 7 A1 3002  
3 A1 1770 27 A1 1743  
4 A1 1456 19 A1 1437  
5 A1 1409 -1 A1 1410  
6 A1 1038 2 A1 1036  
7 A1 1022 20 A1 1002  
8 A1 718 -5 A1 723  
9 A2 3081 30 A2 3051  
10 A2 1137 -7 A2 1144  
11 A2 925 -12 A2 937  
12 A2 595 -21 A2 616  
13 B1 3092 21 B1 3071  
14 B1 1066 -6 B1 1072  
15 B1 858 -31 B1 889  
16 B1 733 -15 B1 748  
17 B1 263 -97 B1 360  
18 B2 3109 23 B2 3086  
19 B2 3005 6 B2 2999  
20 B2 1423 70 B2 1353  
21 B2 1113 -61 B2 1174  
22 B2 1054 -71 B2 1125  
23 B2 882 90 B2 792  
24 B2 338 48 B2 290  
The calculated vibrational frequencies were scaled by 0.9414

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.