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

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

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3000 28 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 2980 123 A 2857  
3 A 2957 68 A 2889  
4 A 2918 1409 A 1509  
5 A 2885 1405 A 1480  
6 A 2821 1460 A 1361  
7 A 1481 235 A 1246  
8 A 1465 255 A 1210  
9 A 1451 364 A 1087  
10 A 1369 339 A 1030  
11 A 1318 309 A 1009  
12 A 1297 358 A 939  
13 A 1224 566 A 658  
14 A 1186   A    
15 A 1168 -1830 B 2998  
16 A 1143 -1821 B 2964  
17 A 1109 -1780 B 2889  
18 A 1077 -403 B 1480  
19 A 1034 -363 B 1397  
20 A 961 -366 B 1327  
21 A 930 -356 B 1286  
22 A 912 -246 B 1158  
23 A 832 -129 B 961  
24 A 714 -207 B 921  
25 A 666 -57 B 723  
26 A 267 -413 B 680  
27 A 53   B    
The calculated vibrational frequencies were scaled by 0.9616

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.