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

Compare vibrational frequencies in CCCBDB for C4H6 (Cyclobutene)

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3080 20 A1 3060  
2 A1 2939 4 A1 2935  
3 A1 1526 -44 A1 1570  
4 A1 1431 -19 A1 1450  
5 A1 1167 -109 A1 1276  
6 A1 1091 -95 A1 1186  
7 A1 966 -147 A1 1113  
8 A1 874 -12 A1 886  
9 A2 2987 32 A2 2955  
10 A2 1115 -161 A2 1276  
11 A2 982 -99 A2 1081  
12 A2 860 10 A2 850  
13 A2 262 -63 A2 325  
14 B1 3000 45 B1 2955  
15 B1 1053 -21 B1 1074  
16 B1 836 -10 B1 846  
17 B1 616 -19 B1 635  
18 B2 3050 3 B2 3047  
19 B2 2935 19 B2 2916  
20 B2 1408 -19 B2 1427  
21 B2 1261 -33 B2 1294  
22 B2 1168 -46 B2 1214  
23 B2 875 -13 B2 888  
24 B2 803 63 B2 740  
The calculated vibrational frequencies were scaled by 0.9486

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.