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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3007 -3 A1 3010  
2 A1 2995 -7 A1 3002  
3 A1 1754 11 A1 1743  
4 A1 1432 -5 A1 1437  
5 A1 1388 -22 A1 1410  
6 A1 1024 -12 A1 1036  
7 A1 1000 -2 A1 1002  
8 A1 718 -5 A1 723  
9 A2 3076 25 A2 3051  
10 A2 1129 -15 A2 1144  
11 A2 924 -13 A2 937  
12 A2 595 -21 A2 616  
13 B1 3087 16 B1 3071  
14 B1 1058 -14 B1 1072  
15 B1 827 -62 B1 889  
16 B1 731 -17 B1 748  
17 B1 258 -102 B1 360  
18 B2 3099 13 B2 3086  
19 B2 2992 -7 B2 2999  
20 B2 1401 48 B2 1353  
21 B2 1097 -77 B2 1174  
22 B2 1024 -101 B2 1125  
23 B2 876 84 B2 792  
24 B2 333 43 B2 290  
The calculated vibrational frequencies were scaled by 0.9471

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.