return to home page

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

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

MP2/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3042 70 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3038 181 A 2857  
3 A 3016 127 A 2889  
4 A 2949 1440 A 1509  
5 A 2929 1449 A 1480  
6 A 2884 1523 A 1361  
7 A 1489 243 A 1246  
8 A 1474 264 A 1210  
9 A 1461 374 A 1087  
10 A 1363 333 A 1030  
11 A 1324 315 A 1009  
12 A 1282 343 A 939  
13 A 1215 557 A 658  
14 A 1178   A    
15 A 1160 -1838 B 2998  
16 A 1133 -1831 B 2964  
17 A 1102 -1787 B 2889  
18 A 1064 -416 B 1480  
19 A 1026 -371 B 1397  
20 A 947 -380 B 1327  
21 A 923 -363 B 1286  
22 A 898 -260 B 1158  
23 A 822 -139 B 961  
24 A 687 -234 B 921  
25 A 652 -71 B 723  
26 A 297 -383 B 680  
27 A 39   B    
The calculated vibrational frequencies were scaled by 0.9494

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.