return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B1B95/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3029 19 A1 3010  
2 A1 3006 4 A1 3002  
3 A1 1807 64 A1 1743  
4 A1 1401 -36 A1 1437  
5 A1 1357 -53 A1 1410  
6 A1 1054 18 A1 1036  
7 A1 984 -18 A1 1002  
8 A1 740 17 A1 723  
9 A2 3085 34 A2 3051  
10 A2 1107 -37 A2 1144  
11 A2 902 -35 A2 937  
12 A2 576 -40 A2 616  
13 B1 3097 26 B1 3071  
14 B1 1033 -39 B1 1072  
15 B1 874 -15 B1 889  
16 B1 715 -33 B1 748  
17 B1 283 -77 B1 360  
18 B2 3122 36 B2 3086  
19 B2 3004 5 B2 2999  
20 B2 1353 -0 B2 1353  
21 B2 1098 -76 B2 1174  
22 B2 1012 -113 B2 1125  
23 B2 878 86 B2 792  
24 B2 337 47 B2 290  
The calculated vibrational frequencies were scaled by 0.9612

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.