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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B1B95/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3029 19 A1 3010  
2 A1 3011 9 A1 3002  
3 A1 1795 52 A1 1743  
4 A1 1409 -28 A1 1437  
5 A1 1366 -44 A1 1410  
6 A1 1048 12 A1 1036  
7 A1 979 -23 A1 1002  
8 A1 735 12 A1 723  
9 A2 3089 38 A2 3051  
10 A2 1108 -36 A2 1144  
11 A2 902 -35 A2 937  
12 A2 577 -39 A2 616  
13 B1 3100 29 B1 3071  
14 B1 1034 -38 B1 1072  
15 B1 888 -1 B1 889  
16 B1 714 -34 B1 748  
17 B1 272 -88 B1 360  
18 B2 3119 33 B2 3086  
19 B2 3009 10 B2 2999  
20 B2 1369 16 B2 1353  
21 B2 1096 -78 B2 1174  
22 B2 1008 -117 B2 1125  
23 B2 875 83 B2 792  
24 B2 336 46 B2 290  
The calculated vibrational frequencies were scaled by 0.9579

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.