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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2966 32 A1 2934  
2 A1 2943 51 A1 2892  
3 A1 1738 -76 A1 1814  
4 A1 1461 -9 A1 1470  
5 A1 1413 12 A1 1401  
6 A1 1215 -76 A1 1291  
7 A1 943 -74 A1 1017  
8 A1 821 -27 A1 848  
9 A1 651 -16 A1 667  
10 A2 2998 19 A2 2979  
11 A2 1183 -13 A2 1196  
12 A2 940 -223 A2 1163  
13 A2 648 -261 A2 909  
14 B1 3026 21 B1 3005 B1 and B2 switched
15 B1 2992 13 B1 2979  
16 B1 1184 -25 B1 1209  
17 B1 1077 4 B1 1073  
18 B1 732 -2 B1 734  
19 B1 395 -0 B1 395  
20 B1 57 -6 B1 63  
21 B2 2938 4 B2 2934 B1 and B2 switched
22 B2 1401 0 B2 1401  
23 B2 1246 -84 B2 1330  
24 B2 1176 -67 B2 1243  
25 B2 1069 -56 B2 1125  
26 B2 909 -48 B2 957  
27 B2 440 -17 B2 457  
The calculated vibrational frequencies were scaled by 0.9466

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.