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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3014 4 A1 3010  
2 A1 3003 1 A1 3002  
3 A1 1756 13 A1 1743  
4 A1 1450 13 A1 1437  
5 A1 1417 7 A1 1410  
6 A1 1032 -4 A1 1036  
7 A1 1006 4 A1 1002  
8 A1 687 -36 A1 723  
9 A2 3084 33 A2 3051  
10 A2 1131 -13 A2 1144  
11 A2 943 6 A2 937  
12 A2 613 -3 A2 616  
13 B1 3100 29 B1 3071  
14 B1 1072 -0 B1 1072  
15 B1 920 31 B1 889  
16 B1 739 -9 B1 748  
17 B1 292 -68 B1 360  
18 B2 3109 23 B2 3086  
19 B2 2995 -4 B2 2999  
20 B2 1420 67 B2 1353  
21 B2 1107 -67 B2 1174  
22 B2 1066 -59 B2 1125  
23 B2 858 66 B2 792  
24 B2 335 45 B2 290  
The calculated vibrational frequencies were scaled by 0.9745

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.