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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

BLYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3043 33 A1 3010  
2 A1 3022 20 A1 3002  
3 A1 1757 14 A1 1743  
4 A1 1428 -9 A1 1437  
5 A1 1391 -19 A1 1410  
6 A1 1017 -19 A1 1036  
7 A1 975 -27 A1 1002  
8 A1 699 -24 A1 723  
9 A2 3094 43 A2 3051  
10 A2 1113 -31 A2 1144  
11 A2 916 -21 A2 937  
12 A2 589 -27 A2 616  
13 B1 3106 35 B1 3071  
14 B1 1043 -29 B1 1072  
15 B1 885 -4 B1 889  
16 B1 722 -26 B1 748  
17 B1 256 -104 B1 360  
18 B2 3127 41 B2 3086  
19 B2 3021 22 B2 2999  
20 B2 1396 43 B2 1353  
21 B2 1097 -77 B2 1174  
22 B2 1006 -119 B2 1125  
23 B2 864 72 B2 792  
24 B2 343 53 B2 290  
The calculated vibrational frequencies were scaled by 0.9981

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.