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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

QCISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3017 7 A1 3010  
2 A1 3003 1 A1 3002  
3 A1 1785 42 A1 1743  
4 A1 1460 23 A1 1437  
5 A1 1414 4 A1 1410  
6 A1 1045 9 A1 1036  
7 A1 1029 27 A1 1002  
8 A1 726 3 A1 723  
9 A2 3070 19 A2 3051  
10 A2 1144 0 A2 1144  
11 A2 933 -4 A2 937  
12 A2 602 -14 A2 616  
13 B1 3081 10 B1 3071  
14 B1 1075 3 B1 1072  
15 B1 864 -25 B1 889  
16 B1 744 -4 B1 748  
17 B1 270 -90 B1 360  
18 B2 3094 8 B2 3086  
19 B2 3000 1 B2 2999  
20 B2 1428 75 B2 1353  
21 B2 1123 -51 B2 1174  
22 B2 1059 -66 B2 1125  
23 B2 888 96 B2 792  
24 B2 342 52 B2 290  
The calculated vibrational frequencies were scaled by 0.9523

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.