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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 3037 27 A1 3010  
2 A1 3010 8 A1 3002  
3 A1 1766 23 A1 1743  
4 A1 1448 11 A1 1437  
5 A1 1410 0 A1 1410  
6 A1 1024 -12 A1 1036  
7 A1 1000 -2 A1 1002  
8 A1 710 -13 A1 723  
9 A2 3077 26 A2 3051  
10 A2 1127 -17 A2 1144  
11 A2 929 -8 A2 937  
12 A2 595 -21 A2 616  
13 B1 3089 18 B1 3071  
14 B1 1058 -14 B1 1072  
15 B1 865 -24 B1 889  
16 B1 727 -21 B1 748  
17 B1 275 -85 B1 360  
18 B2 3115 29 B2 3086  
19 B2 3010 11 B2 2999  
20 B2 1417 64 B2 1353  
21 B2 1103 -71 B2 1174  
22 B2 1027 -98 B2 1125  
23 B2 867 75 B2 792  
24 B2 340 50 B2 290  
The calculated vibrational frequencies were scaled by 0.9923

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.