return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B2PLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3020 10 A1 3010  
2 A1 2999 -3 A1 3002  
3 A1 1766 23 A1 1743  
4 A1 1453 16 A1 1437  
5 A1 1412 2 A1 1410  
6 A1 1031 -5 A1 1036  
7 A1 1015 13 A1 1002  
8 A1 719 -4 A1 723  
9 A2 3067 16 A2 3051  
10 A2 1135 -9 A2 1144  
11 A2 932 -5 A2 937  
12 A2 598 -18 A2 616  
13 B1 3078 7 B1 3071  
14 B1 1066 -6 B1 1072  
15 B1 869 -20 B1 889  
16 B1 733 -15 B1 748  
17 B1 274 -86 B1 360  
18 B2 3098 12 B2 3086  
19 B2 2997 -2 B2 2999  
20 B2 1421 68 B2 1353  
21 B2 1109 -65 B2 1174  
22 B2 1042 -83 B2 1125  
23 B2 877 85 B2 792  
24 B2 338 48 B2 290  
The calculated vibrational frequencies were scaled by 0.9492

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.