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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

LSDA/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2991 32 A1 2959  
2 A1 2929 -1 A1 2930  
3 A1 1511 38 A1 1473  
4 A1 1441 -20 A1 1461  
5 A1 1299 -43 A1 1342  
6 A1 1009 -125 A1 1134  
7 A1 858 -160 A1 1018  
8 A1 776 -132 A1 908  
9 A2 2968 -32 A2 3000  
10 A2 1209 -74 A2 1283  
11 A2 1087 -98 A2 1185  
12 A2 844 -142 A2 986  
13 B1 3054 47 B1 3007  
14 B1 2968 28 B1 2940  
15 B1 1145 -80 B1 1225  
16 B1 1045 -97 B1 1142  
17 B1 734 -102 B1 836  
18 B1 62 -28 B1 90  
19 B2 2917 -49 B2 2966  
20 B2 1478 -30 B2 1508  
21 B2 1241 -217 B2 1458  
22 B2 1214 -149 B2 1363  
23 B2 981 -247 B2 1228  
24 B2 918 -18 B2 936  
The calculated vibrational frequencies were scaled by 0.982

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.