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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3007 -3 A1 3010  
2 A1 3001 -1 A1 3002  
3 A1 1788 45 A1 1743  
4 A1 1431 -6 A1 1437  
5 A1 1385 -25 A1 1410  
6 A1 1093 57 A1 1036  
7 A1 1018 16 A1 1002  
8 A1 748 25 A1 723  
9 A2 3122 71 A2 3051  
10 A2 1114 -30 A2 1144  
11 A2 912 -25 A2 937  
12 A2 593 -23 A2 616  
13 B1 3127 56 B1 3071  
14 B1 1045 -27 B1 1072  
15 B1 871 -18 B1 889  
16 B1 722 -26 B1 748  
17 B1 288 -72 B1 360  
18 B2 3136 50 B2 3086  
19 B2 2995 -4 B2 2999  
20 B2 1399 46 B2 1353  
21 B2 1121 -53 B2 1174  
22 B2 1058 -67 B2 1125  
23 B2 879 87 B2 792  
24 B2 327 37 B2 290  
The calculated vibrational frequencies were scaled by 0.883

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.