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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 -16 A1 3010  
2 A1 2972 -30 A1 3002  
3 A1 1797 54 A1 1743  
4 A1 1455 18 A1 1437  
5 A1 1409 -1 A1 1410  
6 A1 1044 8 A1 1036  
7 A1 1024 22 A1 1002  
8 A1 721 -2 A1 723  
9 A2 3041 -10 A2 3051  
10 A2 1145 1 A2 1144  
11 A2 932 -5 A2 937  
12 A2 599 -17 A2 616  
13 B1 3053 -18 B1 3071  
14 B1 1077 5 B1 1072  
15 B1 943 54 B1 889  
16 B1 730 -18 B1 748  
17 B1 299 -61 B1 360  
18 B2 3074 -12 B2 3086  
19 B2 2967 -32 B2 2999  
20 B2 1416 63 B2 1353  
21 B2 1121 -53 B2 1174  
22 B2 1067 -58 B2 1125  
23 B2 882 90 B2 792  
24 B2 344 54 B2 290  
The calculated vibrational frequencies were scaled by 0.9106

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.