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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3030 20 A1 3010  
2 A1 3021 19 A1 3002  
3 A1 1773 30 A1 1743  
4 A1 1440 3 A1 1437  
5 A1 1399 -11 A1 1410  
6 A1 1079 43 A1 1036  
7 A1 1016 14 A1 1002  
8 A1 742 19 A1 723  
9 A2 3144 93 A2 3051  
10 A2 1119 -25 A2 1144  
11 A2 918 -19 A2 937  
12 A2 595 -21 A2 616  
13 B1 3150 79 B1 3071  
14 B1 1049 -23 B1 1072  
15 B1 850 -39 B1 889  
16 B1 727 -21 B1 748  
17 B1 276 -84 B1 360  
18 B2 3162 76 B2 3086  
19 B2 3017 18 B2 2999  
20 B2 1413 60 B2 1353  
21 B2 1117 -57 B2 1174  
22 B2 1052 -73 B2 1125  
23 B2 879 87 B2 792  
24 B2 327 37 B2 290  
The calculated vibrational frequencies were scaled by 0.9136

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.