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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP2=FULL/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 35 A1 2959  
2 A1 2940 10 A1 2930  
3 A1 1494 21 A1 1473  
4 A1 1439 -22 A1 1461  
5 A1 1330 -12 A1 1342  
6 A1 1020 -114 A1 1134  
7 A1 906 -112 A1 1018  
8 A1 770 -138 A1 908  
9 A2 2973 -27 A2 3000  
10 A2 1195 -88 A2 1283  
11 A2 1134 -51 A2 1185  
12 A2 805 -181 A2 986  
13 B1 3044 37 B1 3007  
14 B1 2971 31 B1 2940  
15 B1 1159 -66 B1 1225  
16 B1 1107 -35 B1 1142  
17 B1 738 -98 B1 836  
18 B1 66i -156 B1 90  
19 B2 2933 -33 B2 2966  
20 B2 1467 -41 B2 1508  
21 B2 1271 -187 B2 1458  
22 B2 1206 -157 B2 1363  
23 B2 1016 -212 B2 1228  
24 B2 924 -12 B2 936  
The calculated vibrational frequencies were scaled by 0.9494

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.