return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3029 19 A1 3010  
2 A1 3018 16 A1 3002  
3 A1 1826 83 A1 1743  
4 A1 1430 -7 A1 1437  
5 A1 1398 -12 A1 1410  
6 A1 1062 26 A1 1036  
7 A1 1020 18 A1 1002  
8 A1 737 14 A1 723  
9 A2 3092 41 A2 3051  
10 A2 1123 -21 A2 1144  
11 A2 930 -7 A2 937  
12 A2 606 -10 A2 616  
13 B1 3106 35 B1 3071  
14 B1 1060 -12 B1 1072  
15 B1 894 5 B1 889  
16 B1 742 -6 B1 748  
17 B1 293 -67 B1 360  
18 B2 3116 30 B2 3086  
19 B2 3015 16 B2 2999  
20 B2 1403 50 B2 1353  
21 B2 1118 -56 B2 1174  
22 B2 1063 -62 B2 1125  
23 B2 883 91 B2 792  
24 B2 349 59 B2 290  
The calculated vibrational frequencies were scaled by 0.9797

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.