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

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

PBEPBE/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3021 49 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3003 146 A 2857  
3 A 2980 91 A 2889  
4 A 2929 1420 A 1509  
5 A 2899 1419 A 1480  
6 A 2817 1456 A 1361  
7 A 1474 228 A 1246  
8 A 1460 250 A 1210  
9 A 1448 361 A 1087  
10 A 1357 327 A 1030  
11 A 1306 297 A 1009  
12 A 1288 349 A 939  
13 A 1217 559 A 658  
14 A 1179   A    
15 A 1167 -1831 B 2998  
16 A 1132 -1832 B 2964  
17 A 1104 -1785 B 2889  
18 A 1055 -425 B 1480  
19 A 1006 -391 B 1397  
20 A 948 -379 B 1327  
21 A 921 -365 B 1286  
22 A 895 -263 B 1158  
23 A 822 -139 B 961  
24 A 709 -212 B 921  
25 A 674 -49 B 723  
26 A 286 -394 B 680  
27 A 46   B    
The calculated vibrational frequencies were scaled by 0.9931

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.