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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

BLYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2999 40 A1 2959  
2 A1 2942 12 A1 2930  
3 A1 1480 7 A1 1473  
4 A1 1441 -20 A1 1461  
5 A1 1302 -40 A1 1342  
6 A1 993 -141 A1 1134  
7 A1 859 -159 A1 1018  
8 A1 775 -133 A1 908  
9 A2 2980 -20 A2 3000  
10 A2 1187 -96 A2 1283  
11 A2 1103 -82 A2 1185  
12 A2 810 -176 A2 986  
13 B1 3052 45 B1 3007  
14 B1 2977 37 B1 2940  
15 B1 1144 -81 B1 1225  
16 B1 1090 -52 B1 1142  
17 B1 745 -91 B1 836  
18 B1 40 -50 B1 90  
19 B2 2933 -33 B2 2966  
20 B2 1454 -54 B2 1508  
21 B2 1244 -214 B2 1458  
22 B2 1200 -163 B2 1363  
23 B2 952 -276 B2 1228  
24 B2 903 -33 B2 936  
The calculated vibrational frequencies were scaled by 0.9981

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.