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

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

MP2=FULL/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3036 64 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3030 173 A 2857  
3 A 2999 110 A 2889  
4 A 2941 1432 A 1509  
5 A 2909 1429 A 1480  
6 A 2848 1487 A 1361  
7 A 1471 225 A 1246  
8 A 1453 243 A 1210  
9 A 1436 349 A 1087  
10 A 1369 339 A 1030  
11 A 1315 306 A 1009  
12 A 1284 345 A 939  
13 A 1223 565 A 658  
14 A 1178   A    
15 A 1164 -1834 B 2998  
16 A 1143 -1821 B 2964  
17 A 1106 -1783 B 2889  
18 A 1075 -405 B 1480  
19 A 1040 -357 B 1397  
20 A 966 -361 B 1327  
21 A 938 -348 B 1286  
22 A 917 -241 B 1158  
23 A 830 -131 B 961  
24 A 707 -214 B 921  
25 A 657 -66 B 723  
26 A 297 -383 B 680  
27 A 56   B    
The calculated vibrational frequencies were scaled by 0.9504

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.