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

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

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3068 96 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3061 204 A 2857  
3 A 3034 145 A 2889  
4 A 2977 1468 A 1509  
5 A 2949 1469 A 1480  
6 A 2926 1565 A 1361  
7 A 1481 235 A 1246  
8 A 1470 260 A 1210  
9 A 1462 375 A 1087  
10 A 1353 323 A 1030  
11 A 1313 304 A 1009  
12 A 1294 355 A 939  
13 A 1186 528 A 658  
14 A 1163   A    
15 A 1119 -1879 B 2998  
16 A 1106 -1858 B 2964  
17 A 1076 -1813 B 2889  
18 A 1024 -456 B 1480  
19 A 972 -425 B 1397  
20 A 921 -406 B 1327  
21 A 872 -414 B 1286  
22 A 850 -308 B 1158  
23 A 807 -154 B 961  
24 A 669 -252 B 921  
25 A 629 -94 B 723  
26 A 233 -447 B 680  
27 A 22   B    
The calculated vibrational frequencies were scaled by 0.9684

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.