return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3023 13 A1 3010  
2 A1 3008 6 A1 3002  
3 A1 1813 70 A1 1743  
4 A1 1393 -44 A1 1437  
5 A1 1351 -59 A1 1410  
6 A1 1067 31 A1 1036  
7 A1 969 -33 A1 1002  
8 A1 751 28 A1 723  
9 A2 3082 31 A2 3051  
10 A2 1108 -36 A2 1144  
11 A2 907 -30 A2 937  
12 A2 585 -31 A2 616  
13 B1 3094 23 B1 3071  
14 B1 1037 -35 B1 1072  
15 B1 866 -23 B1 889  
16 B1 717 -31 B1 748  
17 B1 283 -77 B1 360  
18 B2 3108 22 B2 3086  
19 B2 3008 9 B2 2999  
20 B2 1353 -0 B2 1353  
21 B2 1100 -74 B2 1174  
22 B2 1013 -112 B2 1125  
23 B2 880 88 B2 792  
24 B2 344 54 B2 290  
The calculated vibrational frequencies were scaled by 0.9885

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.