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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3018 8 A1 3010  
2 A1 2996 -6 A1 3002  
3 A1 1777 34 A1 1743  
4 A1 1422 -15 A1 1437  
5 A1 1380 -30 A1 1410  
6 A1 1037 1 A1 1036  
7 A1 996 -6 A1 1002  
8 A1 728 5 A1 723  
9 A2 3070 19 A2 3051  
10 A2 1117 -27 A2 1144  
11 A2 913 -24 A2 937  
12 A2 587 -29 A2 616  
13 B1 3081 10 B1 3071  
14 B1 1048 -24 B1 1072  
15 B1 878 -11 B1 889  
16 B1 725 -23 B1 748  
17 B1 283 -77 B1 360  
18 B2 3103 17 B2 3086  
19 B2 2995 -4 B2 2999  
20 B2 1384 31 B2 1353  
21 B2 1097 -77 B2 1174  
22 B2 1030 -95 B2 1125  
23 B2 874 82 B2 792  
24 B2 340 50 B2 290  
The calculated vibrational frequencies were scaled by 0.9518

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.