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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

BLYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2991 57 A1 2934  
2 A1 2964 72 A1 2892  
3 A1 1790 -24 A1 1814  
4 A1 1460 -10 A1 1470  
5 A1 1407 6 A1 1401  
6 A1 1194 -97 A1 1291  
7 A1 927 -90 A1 1017  
8 A1 795 -53 A1 848  
9 A1 641 -26 A1 667  
10 A2 3009 30 A2 2979  
11 A2 1183 -13 A2 1196  
12 A2 913 -250 A2 1163  
13 A2 601 -308 A2 909  
14 B1 3042 37 B1 3005 B1 and B2 switched
15 B1 3003 24 B1 2979  
16 B1 1180 -29 B1 1209  
17 B1 1054 -19 B1 1073  
18 B1 718 -16 B1 734  
19 B1 381 -14 B1 395  
20 B1 3 -60 B1 63  
21 B2 2959 25 B2 2934 B1 and B2 switched
22 B2 1391 -10 B2 1401  
23 B2 1224 -106 B2 1330  
24 B2 1145 -98 B2 1243  
25 B2 1022 -103 B2 1125  
26 B2 882 -75 B2 957  
27 B2 431 -26 B2 457  
The calculated vibrational frequencies were scaled by 0.9923

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.