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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

BLYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 60 A1 2934  
2 A1 2966 74 A1 2892  
3 A1 1762 -52 A1 1814  
4 A1 1455 -15 A1 1470  
5 A1 1400 -1 A1 1401  
6 A1 1190 -101 A1 1291  
7 A1 923 -94 A1 1017  
8 A1 796 -52 A1 848  
9 A1 641 -26 A1 667  
10 A2 3012 33 A2 2979  
11 A2 1178 -18 A2 1196  
12 A2 912 -251 A2 1163  
13 A2 607 -302 A2 909  
14 B1 3044 39 B1 3005 B1 and B2 switched
15 B1 3006 27 B1 2979  
16 B1 1177 -32 B1 1209  
17 B1 1055 -18 B1 1073  
18 B1 721 -13 B1 734  
19 B1 382 -13 B1 395  
20 B1 27 -36 B1 63  
21 B2 2961 27 B2 2934 B1 and B2 switched
22 B2 1384 -17 B2 1401  
23 B2 1220 -110 B2 1330  
24 B2 1145 -98 B2 1243  
25 B2 1025 -100 B2 1125  
26 B2 877 -80 B2 957  
27 B2 433 -24 B2 457  
The calculated vibrational frequencies were scaled by 0.9947

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.