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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2942 8 A1 2934  
2 A1 2921 29 A1 2892  
3 A1 1764 -50 A1 1814  
4 A1 1486 16 A1 1470  
5 A1 1445 44 A1 1401  
6 A1 1267 -24 A1 1291  
7 A1 931 -86 A1 1017  
8 A1 838 -10 A1 848  
9 A1 663 -4 A1 667  
10 A2 2982 3 A2 2979  
11 A2 1206 10 A2 1196  
12 A2 962 -201 A2 1163  
13 A2 688 -221 A2 909  
14 B1 3002 -3 B1 3005 B1 and B2 switched
15 B1 2976 -3 B1 2979  
16 B1 1208 -1 B1 1209  
17 B1 1116 43 B1 1073  
18 B1 740 6 B1 734  
19 B1 413 18 B1 395  
20 B1 56 -7 B1 63  
21 B2 2919 -15 B2 2934 B1 and B2 switched
22 B2 1438 37 B2 1401  
23 B2 1295 -35 B2 1330  
24 B2 1226 -17 B2 1243  
25 B2 1105 -20 B2 1125  
26 B2 907 -50 B2 957  
27 B2 444 -13 B2 457  
The calculated vibrational frequencies were scaled by 0.8999

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.