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

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

B1B95/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3032 60 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3004 147 A 2857  
3 A 2989 100 A 2889  
4 A 2940 1431 A 1509  
5 A 2907 1427 A 1480  
6 A 2858 1497 A 1361  
7 A 1465 219 A 1246  
8 A 1448 238 A 1210  
9 A 1431 344 A 1087  
10 A 1350 320 A 1030  
11 A 1314 305 A 1009  
12 A 1276 337 A 939  
13 A 1217 559 A 658  
14 A 1179   A    
15 A 1149 -1849 B 2998  
16 A 1140 -1824 B 2964  
17 A 1103 -1786 B 2889  
18 A 1077 -403 B 1480  
19 A 1043 -354 B 1397  
20 A 969 -358 B 1327  
21 A 940 -346 B 1286  
22 A 921 -237 B 1158  
23 A 841 -120 B 961  
24 A 709 -212 B 921  
25 A 642 -81 B 723  
26 A 265 -415 B 680  
27 A 49   B    
The calculated vibrational frequencies were scaled by 0.9579

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.