return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3030 20 A1 3010  
2 A1 3004 2 A1 3002  
3 A1 1779 36 A1 1743  
4 A1 1437 -0 A1 1437  
5 A1 1398 -12 A1 1410  
6 A1 1046 10 A1 1036  
7 A1 991 -11 A1 1002  
8 A1 732 9 A1 723  
9 A2 3071 20 A2 3051  
10 A2 1123 -21 A2 1144  
11 A2 922 -15 A2 937  
12 A2 588 -28 A2 616  
13 B1 3083 12 B1 3071  
14 B1 1052 -20 B1 1072  
15 B1 853 -36 B1 889  
16 B1 725 -23 B1 748  
17 B1 272 -88 B1 360  
18 B2 3106 20 B2 3086  
19 B2 3004 5 B2 2999  
20 B2 1403 50 B2 1353  
21 B2 1102 -72 B2 1174  
22 B2 1017 -108 B2 1125  
23 B2 876 84 B2 792  
24 B2 335 45 B2 290  
The calculated vibrational frequencies were scaled by 0.9835

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.