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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBE/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3032 22 A1 3010  
2 A1 3011 9 A1 3002  
3 A1 1778 35 A1 1743  
4 A1 1416 -21 A1 1437  
5 A1 1378 -32 A1 1410  
6 A1 1041 5 A1 1036  
7 A1 980 -22 A1 1002  
8 A1 730 7 A1 723  
9 A2 3081 30 A2 3051  
10 A2 1116 -28 A2 1144  
11 A2 916 -21 A2 937  
12 A2 588 -28 A2 616  
13 B1 3094 23 B1 3071  
14 B1 1045 -27 B1 1072  
15 B1 860 -29 B1 889  
16 B1 723 -25 B1 748  
17 B1 271 -89 B1 360  
18 B2 3113 27 B2 3086  
19 B2 3010 11 B2 2999  
20 B2 1382 29 B2 1353  
21 B2 1094 -80 B2 1174  
22 B2 1012 -113 B2 1125  
23 B2 873 81 B2 792  
24 B2 342 52 B2 290  
The calculated vibrational frequencies were scaled by 0.9909

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.