return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3005 -5 A1 3010  
2 A1 2998 -4 A1 3002  
3 A1 1720 -23 A1 1743  
4 A1 1447 10 A1 1437  
5 A1 1402 -8 A1 1410  
6 A1 1103 67 A1 1036  
7 A1 1012 10 A1 1002  
8 A1 739 16 A1 723  
9 A2 3123 72 A2 3051  
10 A2 1136 -8 A2 1144  
11 A2 928 -9 A2 937  
12 A2 606 -10 A2 616  
13 B1 3126 55 B1 3071  
14 B1 1063 -9 B1 1072  
15 B1 854 -35 B1 889  
16 B1 732 -16 B1 748  
17 B1 276 -84 B1 360  
18 B2 3133 47 B2 3086  
19 B2 2993 -6 B2 2999  
20 B2 1423 70 B2 1353  
21 B2 1135 -39 B2 1174  
22 B2 1071 -54 B2 1125  
23 B2 885 93 B2 792  
24 B2 324 34 B2 290  
The calculated vibrational frequencies were scaled by 0.8719

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.