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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2978 19 A1 2959  
2 A1 2919 -11 A1 2930  
3 A1 1485 12 A1 1473  
4 A1 1432 -29 A1 1461  
5 A1 1331 -11 A1 1342  
6 A1 1030 -104 A1 1134  
7 A1 917 -101 A1 1018  
8 A1 784 -124 A1 908  
9 A2 2953 -47 A2 3000  
10 A2 1190 -93 A2 1283  
11 A2 1125 -60 A2 1185  
12 A2 805 -181 A2 986  
13 B1 3030 23 B1 3007  
14 B1 2951 11 B1 2940  
15 B1 1156 -69 B1 1225  
16 B1 1109 -33 B1 1142  
17 B1 739 -97 B1 836  
18 B1 49 -41 B1 90  
19 B2 2909 -57 B2 2966  
20 B2 1456 -52 B2 1508  
21 B2 1267 -191 B2 1458  
22 B2 1216 -147 B2 1363  
23 B2 1028 -200 B2 1228  
24 B2 923 -13 B2 936  
The calculated vibrational frequencies were scaled by 0.9592

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.