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

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

MP2=FULL/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3028 56 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3013 156 A 2857  
3 A 2986 97 A 2889  
4 A 2948 1439 A 1509  
5 A 2907 1427 A 1480  
6 A 2865 1504 A 1361  
7 A 1492 246 A 1246  
8 A 1473 263 A 1210  
9 A 1455 368 A 1087  
10 A 1372 342 A 1030  
11 A 1323 314 A 1009  
12 A 1298 359 A 939  
13 A 1233 575 A 658  
14 A 1196   A    
15 A 1168 -1830 B 2998  
16 A 1146 -1818 B 2964  
17 A 1107 -1782 B 2889  
18 A 1079 -401 B 1480  
19 A 1035 -362 B 1397  
20 A 960 -367 B 1327  
21 A 936 -350 B 1286  
22 A 913 -245 B 1158  
23 A 841 -120 B 961  
24 A 703 -218 B 921  
25 A 638 -85 B 723  
26 A 287 -393 B 680  
27 A 67   B    
The calculated vibrational frequencies were scaled by 0.9481

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.