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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2980 21 A1 2959  
2 A1 2906 -24 A1 2930  
3 A1 1503 30 A1 1473  
4 A1 1447 -14 A1 1461  
5 A1 1330 -12 A1 1342  
6 A1 1022 -112 A1 1134  
7 A1 902 -116 A1 1018  
8 A1 771 -137 A1 908  
9 A2 2939 -61 A2 3000  
10 A2 1188 -95 A2 1283  
11 A2 1119 -66 A2 1185  
12 A2 813 -173 A2 986  
13 B1 3034 27 B1 3007  
14 B1 2934 -6 B1 2940  
15 B1 1144 -81 B1 1225  
16 B1 1097 -45 B1 1142  
17 B1 740 -96 B1 836  
18 B1 34 -55 B1 90  
19 B2 2897 -69 B2 2966  
20 B2 1472 -36 B2 1508  
21 B2 1255 -203 B2 1458  
22 B2 1208 -155 B2 1363  
23 B2 1010 -218 B2 1228  
24 B2 928 -8 B2 936  
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.