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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

LSDA/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3025 15 A1 3010  
2 A1 3002 -0 A1 3002  
3 A1 1818 75 A1 1743  
4 A1 1403 -34 A1 1437  
5 A1 1359 -51 A1 1410  
6 A1 1069 33 A1 1036  
7 A1 976 -26 A1 1002  
8 A1 750 27 A1 723  
9 A2 3076 25 A2 3051  
10 A2 1105 -39 A2 1144  
11 A2 904 -33 A2 937  
12 A2 579 -37 A2 616  
13 B1 3087 16 B1 3071  
14 B1 1034 -38 B1 1072  
15 B1 848 -41 B1 889  
16 B1 715 -33 B1 748  
17 B1 280 -80 B1 360  
18 B2 3113 27 B2 3086  
19 B2 3002 3 B2 2999  
20 B2 1362 9 B2 1353  
21 B2 1096 -78 B2 1174  
22 B2 1008 -117 B2 1125  
23 B2 876 84 B2 792  
24 B2 335 45 B2 290  
The calculated vibrational frequencies were scaled by 0.9813

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.