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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2928 -6 A1 2934  
2 A1 2908 16 A1 2892  
3 A1 1876 62 A1 1814  
4 A1 1481 11 A1 1470  
5 A1 1433 32 A1 1401  
6 A1 1254 -37 A1 1291  
7 A1 931 -86 A1 1017  
8 A1 822 -26 A1 848  
9 A1 658 -9 A1 667  
10 A2 2952 -27 A2 2979  
11 A2 1206 10 A2 1196  
12 A2 943 -220 A2 1163  
13 A2 634 -275 A2 909  
14 B1 2972 -33 B1 3005 B1 and B2 switched
15 B1 2946 -33 B1 2979  
16 B1 1205 -4 B1 1209  
17 B1 1099 26 B1 1073  
18 B1 720 -14 B1 734  
19 B1 402 7 B1 395  
20 B1 17 -46 B1 63  
21 B2 2907 -27 B2 2934 B1 and B2 switched
22 B2 1425 24 B2 1401  
23 B2 1277 -53 B2 1330  
24 B2 1204 -39 B2 1243  
25 B2 1092 -33 B2 1125  
26 B2 899 -58 B2 957  
27 B2 448 -9 B2 457  
The calculated vibrational frequencies were scaled by 0.8985

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.