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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2=FULL/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3021 11 A1 3010  
2 A1 3005 3 A1 3002  
3 A1 1756 13 A1 1743  
4 A1 1444 7 A1 1437  
5 A1 1399 -11 A1 1410  
6 A1 1028 -8 A1 1036  
7 A1 1015 13 A1 1002  
8 A1 722 -1 A1 723  
9 A2 3087 36 A2 3051  
10 A2 1130 -14 A2 1144  
11 A2 926 -11 A2 937  
12 A2 594 -22 A2 616  
13 B1 3097 26 B1 3071  
14 B1 1060 -12 B1 1072  
15 B1 849 -40 B1 889  
16 B1 730 -18 B1 748  
17 B1 263 -97 B1 360  
18 B2 3114 28 B2 3086  
19 B2 3003 4 B2 2999  
20 B2 1412 59 B2 1353  
21 B2 1101 -73 B2 1174  
22 B2 1037 -88 B2 1125  
23 B2 879 87 B2 792  
24 B2 336 46 B2 290  
The calculated vibrational frequencies were scaled by 0.9344

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.