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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

mPW1PW91/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2970 11 A1 2959  
2 A1 2910 -20 A1 2930  
3 A1 1491 18 A1 1473  
4 A1 1434 -27 A1 1461  
5 A1 1335 -7 A1 1342  
6 A1 1030 -104 A1 1134  
7 A1 919 -99 A1 1018  
8 A1 780 -128 A1 908  
9 A2 2947 -53 A2 3000  
10 A2 1186 -97 A2 1283  
11 A2 1122 -63 A2 1185  
12 A2 807 -179 A2 986  
13 B1 3028 21 B1 3007  
14 B1 2947 7 B1 2940  
15 B1 1150 -75 B1 1225  
16 B1 1105 -37 B1 1142  
17 B1 736 -100 B1 836  
18 B1 50 -40 B1 90  
19 B2 2899 -67 B2 2966  
20 B2 1460 -48 B2 1508  
21 B2 1262 -196 B2 1458  
22 B2 1214 -149 B2 1363  
23 B2 1037 -191 B2 1228  
24 B2 925 -11 B2 936  
The calculated vibrational frequencies were scaled by 0.9515

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.