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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2977 18 A1 2959  
2 A1 2944 14 A1 2930  
3 A1 1518 45 A1 1473  
4 A1 1455 -6 A1 1461  
5 A1 1305 -37 A1 1342  
6 A1 974 -160 A1 1134  
7 A1 841 -177 A1 1018  
8 A1 771 -137 A1 908  
9 A2 2989 -11 A2 3000  
10 A2 1215 -68 A2 1283  
11 A2 1085 -100 A2 1185  
12 A2 837 -149 A2 986  
13 B1 3038 31 B1 3007  
14 B1 2988 48 B1 2940  
15 B1 1157 -68 B1 1225  
16 B1 1048 -94 B1 1142  
17 B1 731 -105 B1 836  
18 B1 86 -4 B1 90  
19 B2 2934 -32 B2 2966  
20 B2 1488 -20 B2 1508  
21 B2 1250 -208 B2 1458  
22 B2 1224 -139 B2 1363  
23 B2 952 -276 B2 1228  
24 B2 892 -44 B2 936  
The calculated vibrational frequencies were scaled by 0.9496

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.