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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3047 37 A1 3010  
2 A1 3019 17 A1 3002  
3 A1 1780 37 A1 1743  
4 A1 1423 -14 A1 1437  
5 A1 1382 -28 A1 1410  
6 A1 1030 -6 A1 1036  
7 A1 987 -15 A1 1002  
8 A1 712 -11 A1 723  
9 A2 3093 42 A2 3051  
10 A2 1117 -27 A2 1144  
11 A2 919 -18 A2 937  
12 A2 590 -26 A2 616  
13 B1 3106 35 B1 3071  
14 B1 1046 -26 B1 1072  
15 B1 874 -15 B1 889  
16 B1 724 -24 B1 748  
17 B1 277 -83 B1 360  
18 B2 3134 48 B2 3086  
19 B2 3018 19 B2 2999  
20 B2 1380 27 B2 1353  
21 B2 1104 -70 B2 1174  
22 B2 1018 -107 B2 1125  
23 B2 871 79 B2 792  
24 B2 343 53 B2 290  
The calculated vibrational frequencies were scaled by 1.0016

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.