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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP3/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3007 -3 A1 3010  
2 A1 2991 -11 A1 3002  
3 A1 1783 40 A1 1743  
4 A1 1450 13 A1 1437  
5 A1 1403 -7 A1 1410  
6 A1 1039 3 A1 1036  
7 A1 1022 20 A1 1002  
8 A1 725 2 A1 723  
9 A2 3060 9 A2 3051  
10 A2 1135 -9 A2 1144  
11 A2 927 -10 A2 937  
12 A2 599 -17 A2 616  
13 B1 3070 -1 B1 3071  
14 B1 1066 -6 B1 1072  
15 B1 856 -33 B1 889  
16 B1 737 -11 B1 748  
17 B1 267 -93 B1 360  
18 B2 3085 -1 B2 3086  
19 B2 2989 -10 B2 2999  
20 B2 1417 64 B2 1353  
21 B2 1115 -59 B2 1174  
22 B2 1048 -77 B2 1125  
23 B2 883 91 B2 792  
24 B2 340 50 B2 290  
The calculated vibrational frequencies were scaled by 0.9386

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.