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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

CCD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2947 13 A1 2934  
2 A1 2930 38 A1 2892  
3 A1 1727 -87 A1 1814  
4 A1 1490 20 A1 1470  
5 A1 1457 56 A1 1401  
6 A1 1233 -58 A1 1291  
7 A1 923 -94 A1 1017  
8 A1 818 -30 A1 848  
9 A1 651 -16 A1 667  
10 A2 2981 2 A2 2979  
11 A2 1191 -5 A2 1196  
12 A2 949 -214 A2 1163  
13 A2 702 -207 A2 909  
14 B1 3002 -3 B1 3005 B1 and B2 switched
15 B1 2974 -5 B1 2979  
16 B1 1185 -24 B1 1209  
17 B1 1094 21 B1 1073  
18 B1 745 11 B1 734  
19 B1 389 -6 B1 395  
20 B1 73 10 B1 63  
21 B2 2927 -7 B2 2934 B1 and B2 switched
22 B2 1448 47 B2 1401  
23 B2 1246 -84 B2 1330  
24 B2 1196 -47 B2 1243  
25 B2 1072 -53 B2 1125  
26 B2 883 -74 B2 957  
27 B2 441 -16 B2 457  
The calculated vibrational frequencies were scaled by 0.9595

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.