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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2938 4 A1 2934  
2 A1 2920 28 A1 2892  
3 A1 1791 -23 A1 1814  
4 A1 1494 24 A1 1470  
5 A1 1452 51 A1 1401  
6 A1 1270 -21 A1 1291  
7 A1 930 -87 A1 1017  
8 A1 837 -11 A1 848  
9 A1 664 -3 A1 667  
10 A2 2968 -11 A2 2979  
11 A2 1217 21 A2 1196  
12 A2 973 -190 A2 1163  
13 A2 689 -220 A2 909  
14 B1 2989 -16 B1 3005 B1 and B2 switched
15 B1 2961 -18 B1 2979  
16 B1 1218 9 B1 1209  
17 B1 1127 54 B1 1073  
18 B1 744 10 B1 734  
19 B1 410 15 B1 395  
20 B1 69 6 B1 63  
21 B2 2917 -17 B2 2934 B1 and B2 switched
22 B2 1444 43 B2 1401  
23 B2 1299 -31 B2 1330  
24 B2 1228 -15 B2 1243  
25 B2 1101 -24 B2 1125  
26 B2 895 -62 B2 957  
27 B2 447 -10 B2 457  
The calculated vibrational frequencies were scaled by 0.9029

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.