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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2977 43 A1 2934  
2 A1 2957 65 A1 2892  
3 A1 1632 -182 A1 1814  
4 A1 1500 30 A1 1470  
5 A1 1463 62 A1 1401  
6 A1 1231 -60 A1 1291  
7 A1 926 -91 A1 1017  
8 A1 812 -36 A1 848  
9 A1 642 -25 A1 667  
10 A2 3015 36 A2 2979  
11 A2 1200 4 A2 1196  
12 A2 947 -216 A2 1163  
13 A2 695 -214 A2 909  
14 B1 3039 34 B1 3005 B1 and B2 switched
15 B1 3008 29 B1 2979  
16 B1 1190 -19 B1 1209  
17 B1 1091 18 B1 1073  
18 B1 749 15 B1 734  
19 B1 386 -9 B1 395  
20 B1 58 -5 B1 63  
21 B2 2954 20 B2 2934 B1 and B2 switched
22 B2 1454 53 B2 1401  
23 B2 1246 -84 B2 1330  
24 B2 1194 -49 B2 1243  
25 B2 1057 -68 B2 1125  
26 B2 887 -70 B2 957  
27 B2 435 -22 B2 457  
The calculated vibrational frequencies were scaled by 0.9568

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.