return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

HF/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2924 -10 A1 2934  
2 A1 2906 14 A1 2892  
3 A1 1837 23 A1 1814  
4 A1 1476 6 A1 1470  
5 A1 1429 28 A1 1401  
6 A1 1251 -40 A1 1291  
7 A1 929 -88 A1 1017  
8 A1 819 -29 A1 848  
9 A1 656 -11 A1 667  
10 A2 2956 -23 A2 2979  
11 A2 1203 7 A2 1196  
12 A2 933 -230 A2 1163  
13 A2 626 -283 A2 909  
14 B1 2974 -31 B1 3005 B1 and B2 switched
15 B1 2948 -31 B1 2979  
16 B1 1200 -9 B1 1209  
17 B1 1091 18 B1 1073  
18 B1 712 -22 B1 734  
19 B1 395 0 B1 395  
20 B1 8 -55 B1 63  
21 B2 2905 -29 B2 2934 B1 and B2 switched
22 B2 1422 21 B2 1401  
23 B2 1274 -56 B2 1330  
24 B2 1200 -43 B2 1243  
25 B2 1088 -37 B2 1125  
26 B2 897 -60 B2 957  
27 B2 446 -11 B2 457  
The calculated vibrational frequencies were scaled by 0.9034

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.