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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3014 55 A1 2959  
2 A1 2915 -15 A1 2930  
3 A1 1497 24 A1 1473  
4 A1 1465 4 A1 1461  
5 A1 1298 -44 A1 1342  
6 A1 1001 -133 A1 1134  
7 A1 893 -125 A1 1018  
8 A1 747 -161 A1 908  
9 A2 3003 3 A2 3000  
10 A2 1168 -115 A2 1283  
11 A2 1047 -138 A2 1185  
12 A2 794 -192 A2 986  
13 B1 3127 120 B1 3007  
14 B1 3005 65 B1 2940  
15 B1 1128 -97 B1 1225  
16 B1 1015 -127 B1 1142  
17 B1 725 -111 B1 836  
18 B1 91 2 B1 90  
19 B2 2907 -59 B2 2966  
20 B2 1474 -34 B2 1508  
21 B2 1229 -229 B2 1458  
22 B2 1205 -158 B2 1363  
23 B2 1015 -213 B2 1228  
24 B2 933 -3 B2 936  
The calculated vibrational frequencies were scaled by 0.9136

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.