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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2=FULL/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3035 25 A1 3010  
2 A1 3021 19 A1 3002  
3 A1 1762 19 A1 1743  
4 A1 1433 -4 A1 1437  
5 A1 1394 -16 A1 1410  
6 A1 1029 -7 A1 1036  
7 A1 986 -16 A1 1002  
8 A1 723 -0 A1 723  
9 A2 3091 40 A2 3051  
10 A2 1122 -22 A2 1144  
11 A2 922 -15 A2 937  
12 A2 594 -22 A2 616  
13 B1 3102 31 B1 3071  
14 B1 1052 -20 B1 1072  
15 B1 902 13 B1 889  
16 B1 726 -22 B1 748  
17 B1 274 -86 B1 360  
18 B2 3107 21 B2 3086  
19 B2 3016 17 B2 2999  
20 B2 1394 41 B2 1353  
21 B2 1102 -72 B2 1174  
22 B2 1020 -105 B2 1125  
23 B2 882 90 B2 792  
24 B2 340 50 B2 290  
The calculated vibrational frequencies were scaled by 0.9494

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.