return to home page

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

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

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3037 65 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3029 172 A 2857  
3 A 2999 110 A 2889  
4 A 2924 1415 A 1509  
5 A 2920 1440 A 1480  
6 A 2826 1465 A 1361  
7 A 1478 232 A 1246  
8 A 1467 257 A 1210  
9 A 1458 371 A 1087  
10 A 1329 299 A 1030  
11 A 1267 258 A 1009  
12 A 1232 293 A 939  
13 A 1173 515 A 658  
14 A 1139   A    
15 A 1139 -1859 B 2998  
16 A 1065 -1899 B 2964  
17 A 1058 -1831 B 2889  
18 A 1034 -446 B 1480  
19 A 1016 -381 B 1397  
20 A 918 -409 B 1327  
21 A 902 -384 B 1286  
22 A 875 -283 B 1158  
23 A 781 -180 B 961  
24 A 660 -261 B 921  
25 A 629 -94 B 723  
26 A 264 -416 B 680  
27 A 104   B    
The calculated vibrational frequencies were scaled by 0.8789

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.