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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2982 48 A1 2934  
2 A1 2958 66 A1 2892  
3 A1 1740 -74 A1 1814  
4 A1 1470 0 A1 1470  
5 A1 1422 21 A1 1401  
6 A1 1219 -72 A1 1291  
7 A1 945 -72 A1 1017  
8 A1 823 -25 A1 848  
9 A1 652 -15 A1 667  
10 A2 3013 34 A2 2979  
11 A2 1189 -7 A2 1196  
12 A2 944 -219 A2 1163  
13 A2 651 -258 A2 909  
14 B1 3042 37 B1 3005 B1 and B2 switched
15 B1 3007 28 B1 2979  
16 B1 1190 -19 B1 1209  
17 B1 1081 8 B1 1073  
18 B1 737 3 B1 734  
19 B1 397 2 B1 395  
20 B1 60 -3 B1 63  
21 B2 2953 19 B2 2934 B1 and B2 switched
22 B2 1410 9 B2 1401  
23 B2 1251 -79 B2 1330  
24 B2 1180 -63 B2 1243  
25 B2 1068 -57 B2 1125  
26 B2 910 -47 B2 957  
27 B2 441 -16 B2 457  
The calculated vibrational frequencies were scaled by 0.9577

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.