return to home page

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

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

BLYP/6-311G**

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 3004 147 A 2857  
3 A 2971 82 A 2889  
4 A 2933 1424 A 1509  
5 A 2893 1413 A 1480  
6 A 2821 1460 A 1361  
7 A 1493 247 A 1246  
8 A 1480 270 A 1210  
9 A 1466 379 A 1087  
10 A 1372 342 A 1030  
11 A 1318 309 A 1009  
12 A 1297 358 A 939  
13 A 1219 561 A 658  
14 A 1181   A    
15 A 1159 -1839 B 2998  
16 A 1136 -1828 B 2964  
17 A 1108 -1781 B 2889  
18 A 1029 -451 B 1480  
19 A 973 -424 B 1397  
20 A 909 -418 B 1327  
21 A 901 -385 B 1286  
22 A 861 -297 B 1158  
23 A 828 -133 B 961  
24 A 705 -216 B 921  
25 A 661 -62 B 723  
26 A 285 -395 B 680  
27 A 55   B    
The calculated vibrational frequencies were scaled by 0.9961

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.