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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3027 17 A1 3010  
2 A1 3003 1 A1 3002  
3 A1 1768 25 A1 1743  
4 A1 1437 0 A1 1437  
5 A1 1397 -13 A1 1410  
6 A1 1025 -11 A1 1036  
7 A1 1001 -1 A1 1002  
8 A1 712 -11 A1 723  
9 A2 3072 21 A2 3051  
10 A2 1123 -21 A2 1144  
11 A2 922 -15 A2 937  
12 A2 594 -22 A2 616  
13 B1 3084 13 B1 3071  
14 B1 1057 -15 B1 1072  
15 B1 881 -8 B1 889  
16 B1 729 -19 B1 748  
17 B1 283 -77 B1 360  
18 B2 3107 21 B2 3086  
19 B2 3002 3 B2 2999  
20 B2 1402 49 B2 1353  
21 B2 1101 -73 B2 1174  
22 B2 1036 -89 B2 1125  
23 B2 870 78 B2 792  
24 B2 342 52 B2 290  
The calculated vibrational frequencies were scaled by 0.9642

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.