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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3045 35 A1 3010  
2 A1 3029 27 A1 3002  
3 A1 1775 32 A1 1743  
4 A1 1473 36 A1 1437  
5 A1 1445 35 A1 1410  
6 A1 1036 -0 A1 1036  
7 A1 1014 12 A1 1002  
8 A1 695 -28 A1 723  
9 A2 3095 44 A2 3051  
10 A2 1141 -3 A2 1144  
11 A2 951 14 A2 937  
12 A2 617 1 A2 616  
13 B1 3110 39 B1 3071  
14 B1 1079 7 B1 1072  
15 B1 903 14 B1 889  
16 B1 750 2 B1 748  
17 B1 284 -76 B1 360  
18 B2 3123 37 B2 3086  
19 B2 3026 27 B2 2999  
20 B2 1450 97 B2 1353  
21 B2 1128 -46 B2 1174  
22 B2 1072 -53 B2 1125  
23 B2 866 74 B2 792  
24 B2 351 61 B2 290  
The calculated vibrational frequencies were scaled by 0.9924

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.