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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3002 68 A1 2934  
2 A1 2972 80 A1 2892  
3 A1 1798 -16 A1 1814  
4 A1 1430 -40 A1 1470  
5 A1 1373 -28 A1 1401  
6 A1 1185 -106 A1 1291  
7 A1 938 -79 A1 1017  
8 A1 804 -44 A1 848  
9 A1 648 -19 A1 667  
10 A2 3020 41 A2 2979  
11 A2 1177 -19 A2 1196  
12 A2 910 -253 A2 1163  
13 A2 590 -319 A2 909  
14 B1 3054 49 B1 3005 B1 and B2 switched
15 B1 3014 35 B1 2979  
16 B1 1173 -36 B1 1209  
17 B1 1048 -25 B1 1073  
18 B1 715 -19 B1 734  
19 B1 387 -8 B1 395  
20 B1 20 -43 B1 63  
21 B2 2968 34 B2 2934 B1 and B2 switched
22 B2 1357 -44 B2 1401  
23 B2 1222 -108 B2 1330  
24 B2 1136 -107 B2 1243  
25 B2 1022 -103 B2 1125  
26 B2 893 -64 B2 957  
27 B2 435 -22 B2 457  
The calculated vibrational frequencies were scaled by 1.0016

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.