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

Compare vibrational frequencies in CCCBDB for C4H6 (Cyclobutene)

MP2/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3079 19 A1 3060  
2 A1 2938 3 A1 2935  
3 A1 1525 -45 A1 1570  
4 A1 1433 -17 A1 1450  
5 A1 1167 -109 A1 1276  
6 A1 1090 -96 A1 1186  
7 A1 965 -148 A1 1113  
8 A1 872 -14 A1 886  
9 A2 2986 31 A2 2955  
10 A2 1115 -161 A2 1276  
11 A2 983 -98 A2 1081  
12 A2 857 7 A2 850  
13 A2 261 -64 A2 325  
14 B1 2999 44 B1 2955  
15 B1 1054 -20 B1 1074  
16 B1 836 -10 B1 846  
17 B1 615 -20 B1 635  
18 B2 3049 2 B2 3047  
19 B2 2934 18 B2 2916  
20 B2 1411 -16 B2 1427  
21 B2 1261 -33 B2 1294  
22 B2 1168 -46 B2 1214  
23 B2 874 -14 B2 888  
24 B2 802 62 B2 740  
The calculated vibrational frequencies were scaled by 0.9502

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.