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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3027 17 A1 3010  
2 A1 3016 14 A1 3002  
3 A1 1802 59 A1 1743  
4 A1 1450 13 A1 1437  
5 A1 1418 8 A1 1410  
6 A1 1044 8 A1 1036  
7 A1 1037 35 A1 1002  
8 A1 725 2 A1 723  
9 A2 3088 37 A2 3051  
10 A2 1135 -9 A2 1144  
11 A2 938 1 A2 937  
12 A2 610 -6 A2 616  
13 B1 3101 30 B1 3071  
14 B1 1071 -1 B1 1072  
15 B1 917 28 B1 889  
16 B1 747 -1 B1 748  
17 B1 295 -65 B1 360  
18 B2 3111 25 B2 3086  
19 B2 3012 13 B2 2999  
20 B2 1423 70 B2 1353  
21 B2 1123 -51 B2 1174  
22 B2 1081 -44 B2 1125  
23 B2 879 87 B2 792  
24 B2 349 59 B2 290  
The calculated vibrational frequencies were scaled by 0.9537

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.