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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

LSDA/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3027 17 A1 3010  
2 A1 3006 4 A1 3002  
3 A1 1808 65 A1 1743  
4 A1 1397 -40 A1 1437  
5 A1 1354 -56 A1 1410  
6 A1 1062 26 A1 1036  
7 A1 970 -32 A1 1002  
8 A1 744 21 A1 723  
9 A2 3083 32 A2 3051  
10 A2 1101 -43 A2 1144  
11 A2 900 -37 A2 937  
12 A2 578 -38 A2 616  
13 B1 3093 22 B1 3071  
14 B1 1032 -40 B1 1072  
15 B1 851 -38 B1 889  
16 B1 719 -29 B1 748  
17 B1 283 -77 B1 360  
18 B2 3114 28 B2 3086  
19 B2 3006 7 B2 2999  
20 B2 1355 2 B2 1353  
21 B2 1092 -82 B2 1174  
22 B2 1007 -118 B2 1125  
23 B2 875 83 B2 792  
24 B2 338 48 B2 290  
The calculated vibrational frequencies were scaled by 0.9839

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.