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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

QCISD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3004 -6 A1 3010  
2 A1 2993 -9 A1 3002  
3 A1 1773 30 A1 1743  
4 A1 1446 9 A1 1437  
5 A1 1398 -12 A1 1410  
6 A1 1031 -5 A1 1036  
7 A1 1018 16 A1 1002  
8 A1 718 -5 A1 723  
9 A2 3064 13 A2 3051  
10 A2 1139 -5 A2 1144  
11 A2 926 -11 A2 937  
12 A2 598 -18 A2 616  
13 B1 3076 5 B1 3071  
14 B1 1068 -4 B1 1072  
15 B1 843 -46 B1 889  
16 B1 736 -12 B1 748  
17 B1 267 -93 B1 360  
18 B2 3087 1 B2 3086  
19 B2 2988 -11 B2 2999  
20 B2 1413 60 B2 1353  
21 B2 1110 -64 B2 1174  
22 B2 1044 -81 B2 1125  
23 B2 879 87 B2 792  
24 B2 337 47 B2 290  
The calculated vibrational frequencies were scaled by 0.9574

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.