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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2984 50 A1 2934  
2 A' 3002 110 A1 2892  
3 A1 1803 -11 A1 1814  
4 A' 2955 1485 A1 1470  
5 A1 1396 -5 A1 1401  
6 A' 1451 160 A1 1291  
7 A1 947 -70 A1 1017  
8 A' 1188 340 A1 848  
9 A1 645 -22 A1 667  
10 A' 1049 -1930 A2 2979  
11 A2 1174 -22 A2 1196  
12 A' 812 -351 A2 1163  
13 A2 590 -319 A2 909  
14 A' 646 -2359 B1 3005 B1 and B2 switched
15 B1 2999 20 B1 2979  
16 A' 43 -1166 B1 1209  
17 B1 1047 -26 B1 1073  
18 A" 2950 2216 B1 734  
19 B1 379 -16 B1 395  
20 A" 1218 1155 B1 63  
21 B2 2951 17 B2 2934 B1 and B2 switched
22 A" 1135 -266 B2 1401  
23 B2 1217 -113 B2 1330  
24 A" 912 -331 B2 1243  
25 B2 1039 -86 B2 1125  
26 A" 597 -360 B2 957  
27 B2 435 -22 B2 457  
The calculated vibrational frequencies were scaled by 0.9835

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.