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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2984 50 A1 2934  
2 A1 2957 65 A1 2892  
3 A1 1703 -111 A1 1814  
4 A1 1458 -12 A1 1470  
5 A1 1412 11 A1 1401  
6 A1 1215 -76 A1 1291  
7 A1 936 -81 A1 1017  
8 A1 817 -31 A1 848  
9 A1 648 -19 A1 667  
10 A2 3019 40 A2 2979  
11 A2 1174 -22 A2 1196  
12 A2 929 -234 A2 1163  
13 A2 651 -258 A2 909  
14 B1 3051 46 B1 3005 B1 and B2 switched
15 B1 3013 34 B1 2979  
16 B1 1176 -33 B1 1209  
17 B1 1075 2 B1 1073  
18 B1 730 -4 B1 734  
19 B1 396 1 B1 395  
20 B1 27 -36 B1 63  
21 B2 2953 19 B2 2934 B1 and B2 switched
22 B2 1401 -0 B2 1401  
23 B2 1247 -83 B2 1330  
24 B2 1178 -65 B2 1243  
25 B2 1061 -64 B2 1125  
26 B2 907 -50 B2 957  
27 B2 434 -23 B2 457  
The calculated vibrational frequencies were scaled by 0.9612

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.