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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3021 11 A1 3010  
2 A1 3004 2 A1 3002  
3 A1 1786 43 A1 1743  
4 A1 1425 -12 A1 1437  
5 A1 1385 -25 A1 1410  
6 A1 1043 7 A1 1036  
7 A1 998 -4 A1 1002  
8 A1 734 11 A1 723  
9 A2 3074 23 A2 3051  
10 A2 1125 -19 A2 1144  
11 A2 922 -15 A2 937  
12 A2 594 -22 A2 616  
13 B1 3086 15 B1 3071  
14 B1 1055 -17 B1 1072  
15 B1 892 3 B1 889  
16 B1 724 -24 B1 748  
17 B1 288 -72 B1 360  
18 B2 3102 16 B2 3086  
19 B2 3003 4 B2 2999  
20 B2 1389 36 B2 1353  
21 B2 1105 -69 B2 1174  
22 B2 1035 -90 B2 1125  
23 B2 879 87 B2 792  
24 B2 345 55 B2 290  
The calculated vibrational frequencies were scaled by 0.9592

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.