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

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

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3022 50 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 2997 140 A 2857  
3 A 2973 84 A 2889  
4 A 2929 1420 A 1509  
5 A 2892 1412 A 1480  
6 A 2826 1465 A 1361  
7 A 1465 219 A 1246  
8 A 1448 238 A 1210  
9 A 1431 344 A 1087  
10 A 1367 337 A 1030  
11 A 1317 308 A 1009  
12 A 1284 345 A 939  
13 A 1218 560 A 658  
14 A 1178   A    
15 A 1155 -1843 B 2998  
16 A 1146 -1818 B 2964  
17 A 1107 -1782 B 2889  
18 A 1083 -397 B 1480  
19 A 1045 -352 B 1397  
20 A 972 -355 B 1327  
21 A 940 -346 B 1286  
22 A 921 -237 B 1158  
23 A 839 -122 B 961  
24 A 721 -200 B 921  
25 A 662 -61 B 723  
26 A 271 -409 B 680  
27 A 57   B    
The calculated vibrational frequencies were scaled by 0.965

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.