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

Compare vibrational frequencies in CCCBDB for C4H6 (Cyclobutene)

MP2/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3106 46 A1 3060  
2 A1 2955 20 A1 2935  
3 A1 1523 -47 A1 1570  
4 A1 1417 -33 A1 1450  
5 A1 1150 -126 A1 1276  
6 A1 1092 -94 A1 1186  
7 A1 965 -148 A1 1113  
8 A1 867 -19 A1 886  
9 A2 3006 51 A2 2955  
10 A2 1114 -162 A2 1276  
11 A2 967 -114 A2 1081  
12 A2 840 -10 A2 850  
13 A2 268 -57 A2 325  
14 B1 3019 64 B1 2955  
15 B1 1044 -30 B1 1074  
16 B1 822 -24 B1 846  
17 B1 604 -31 B1 635  
18 B2 3076 29 B2 3047  
19 B2 2950 34 B2 2916  
20 B2 1394 -33 B2 1427  
21 B2 1257 -37 B2 1294  
22 B2 1162 -52 B2 1214  
23 B2 871 -17 B2 888  
24 B2 807 67 B2 740  
The calculated vibrational frequencies were scaled by 0.959

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.