return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3033 23 A1 3010  
2 A1 3018 16 A1 3002  
3 A1 1790 47 A1 1743  
4 A1 1466 29 A1 1437  
5 A1 1436 26 A1 1410  
6 A1 1046 10 A1 1036  
7 A1 1025 23 A1 1002  
8 A1 707 -16 A1 723  
9 A2 3085 34 A2 3051  
10 A2 1143 -1 A2 1144  
11 A2 950 13 A2 937  
12 A2 619 3 A2 616  
13 B1 3099 28 B1 3071  
14 B1 1081 9 B1 1072  
15 B1 921 32 B1 889  
16 B1 753 5 B1 748  
17 B1 294 -66 B1 360  
18 B2 3111 25 B2 3086  
19 B2 3014 15 B2 2999  
20 B2 1442 89 B2 1353  
21 B2 1129 -45 B2 1174  
22 B2 1086 -39 B2 1125  
23 B2 873 81 B2 792  
24 B2 352 62 B2 290  
The calculated vibrational frequencies were scaled by 0.962

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.