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

Compare vibrational frequencies in CCCBDB for C3H6O2 (1,3-Dioxolane)

B3PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3017 45 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3004 147 A 2857  
3 A 2971 82 A 2889  
4 A 2931 1422 A 1509  
5 A 2893 1413 A 1480  
6 A 2841 1480 A 1361  
7 A 1499 253 A 1246  
8 A 1481 271 A 1210  
9 A 1465 378 A 1087  
10 A 1388 358 A 1030  
11 A 1335 326 A 1009  
12 A 1303 364 A 939  
13 A 1238 580 A 658  
14 A 1197   A    
15 A 1175 -1823 B 2998  
16 A 1154 -1810 B 2964  
17 A 1119 -1770 B 2889  
18 A 1085 -395 B 1480  
19 A 1039 -358 B 1397  
20 A 964 -363 B 1327  
21 A 934 -352 B 1286  
22 A 915 -243 B 1158  
23 A 844 -117 B 961  
24 A 719 -202 B 921  
25 A 661 -62 B 723  
26 A 276 -404 B 680  
27 A 55   B    
The calculated vibrational frequencies were scaled by 0.9627

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.