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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3004 45 A1 2959  
2 A1 2958 28 A1 2930  
3 A1 1548 75 A1 1473  
4 A1 1491 30 A1 1461  
5 A1 1314 -28 A1 1342  
6 A1 958 -176 A1 1134  
7 A1 809 -209 A1 1018  
8 A1 767 -141 A1 908  
9 A2 2994 -6 A2 3000  
10 A2 1231 -52 A2 1283  
11 A2 1083 -102 A2 1185  
12 A2 852 -134 A2 986  
13 B1 3060 53 B1 3007  
14 B1 2993 53 B1 2940  
15 B1 1166 -59 B1 1225  
16 B1 1041 -101 B1 1142  
17 B1 744 -92 B1 836  
18 B1 92 2 B1 90  
19 B2 2947 -19 B2 2966  
20 B2 1518 10 B2 1508  
21 B2 1256 -202 B2 1458  
22 B2 1229 -134 B2 1363  
23 B2 918 -310 B2 1228  
24 B2 867 -69 B2 936  
The calculated vibrational frequencies were scaled by 0.9935

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.