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

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

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3040 68 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3030 173 A 2857  
3 A 3002 113 A 2889  
4 A 2914 1405 A 1509  
5 A 2911 1431 A 1480  
6 A 2790 1429 A 1361  
7 A 1494 248 A 1246  
8 A 1485 275 A 1210  
9 A 1469 382 A 1087  
10 A 1324 294 A 1030  
11 A 1259 250 A 1009  
12 A 1224 285 A 939  
13 A 1170 512 A 658  
14 A 1135   A    
15 A 1134 -1864 B 2998  
16 A 1037 -1927 B 2964  
17 A 1034 -1855 B 2889  
18 A 980 -500 B 1480  
19 A 978 -419 B 1397  
20 A 876 -451 B 1327  
21 A 870 -416 B 1286  
22 A 817 -341 B 1158  
23 A 781 -180 B 961  
24 A 648 -273 B 921  
25 A 616 -107 B 723  
26 A 277 -403 B 680  
27 A 116   B    
The calculated vibrational frequencies were scaled by 0.9252

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.