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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

LSDA/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3029 19 A1 3010  
2 A1 3006 4 A1 3002  
3 A1 1826 83 A1 1743  
4 A1 1392 -45 A1 1437  
5 A1 1349 -61 A1 1410  
6 A1 1071 35 A1 1036  
7 A1 972 -30 A1 1002  
8 A1 754 31 A1 723  
9 A2 3081 30 A2 3051  
10 A2 1105 -39 A2 1144  
11 A2 906 -31 A2 937  
12 A2 581 -35 A2 616  
13 B1 3092 21 B1 3071  
14 B1 1035 -37 B1 1072  
15 B1 860 -29 B1 889  
16 B1 710 -38 B1 748  
17 B1 290 -70 B1 360  
18 B2 3114 28 B2 3086  
19 B2 3006 7 B2 2999  
20 B2 1350 -3 B2 1353  
21 B2 1099 -75 B2 1174  
22 B2 1008 -117 B2 1125  
23 B2 881 89 B2 792  
24 B2 342 52 B2 290  
The calculated vibrational frequencies were scaled by 0.984

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.