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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

mPW1PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3016 6 A1 3010  
2 A1 2992 -10 A1 3002  
3 A1 1786 43 A1 1743  
4 A1 1438 1 A1 1437  
5 A1 1396 -14 A1 1410  
6 A1 1046 10 A1 1036  
7 A1 1004 2 A1 1002  
8 A1 733 10 A1 723  
9 A2 3060 9 A2 3051  
10 A2 1126 -18 A2 1144  
11 A2 922 -15 A2 937  
12 A2 591 -25 A2 616  
13 B1 3072 1 B1 3071  
14 B1 1056 -16 B1 1072  
15 B1 875 -14 B1 889  
16 B1 727 -21 B1 748  
17 B1 281 -79 B1 360  
18 B2 3095 9 B2 3086  
19 B2 2991 -8 B2 2999  
20 B2 1402 49 B2 1353  
21 B2 1104 -70 B2 1174  
22 B2 1033 -92 B2 1125  
23 B2 877 85 B2 792  
24 B2 337 47 B2 290  
The calculated vibrational frequencies were scaled by 0.9483

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.