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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2990 31 A1 2959  
2 A1 2953 23 A1 2930  
3 A1 1526 53 A1 1473  
4 A1 1463 2 A1 1461  
5 A1 1309 -33 A1 1342  
6 A1 974 -160 A1 1134  
7 A1 839 -179 A1 1018  
8 A1 771 -137 A1 908  
9 A2 2997 -3 A2 3000  
10 A2 1220 -63 A2 1283  
11 A2 1088 -97 A2 1185  
12 A2 841 -145 A2 986  
13 B1 3051 44 B1 3007  
14 B1 2996 56 B1 2940  
15 B1 1161 -64 B1 1225  
16 B1 1051 -91 B1 1142  
17 B1 736 -100 B1 836  
18 B1 90 -0 B1 90  
19 B2 2943 -23 B2 2966  
20 B2 1496 -12 B2 1508  
21 B2 1254 -204 B2 1458  
22 B2 1227 -136 B2 1363  
23 B2 949 -279 B2 1228  
24 B2 892 -44 B2 936  
The calculated vibrational frequencies were scaled by 0.9594

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.