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

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

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3042 70 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3037 180 A 2857  
3 A 2973 84 A 2889  
4 A 2939 1430 A 1509  
5 A 2932 1452 A 1480  
6 A 2922 1561 A 1361  
7 A 1528 282 A 1246  
8 A 1485 275 A 1210  
9 A 1482 395 A 1087  
10 A 1352 322 A 1030  
11 A 1322 313 A 1009  
12 A 1282 343 A 939  
13 A 1197 539 A 658  
14 A 1161   A    
15 A 1132 -1866 B 2998  
16 A 1085 -1879 B 2964  
17 A 1066 -1823 B 2889  
18 A 1040 -440 B 1480  
19 A 988 -409 B 1397  
20 A 905 -422 B 1327  
21 A 895 -391 B 1286  
22 A 894 -264 B 1158  
23 A 834 -127 B 961  
24 A 662 -259 B 921  
25 A 589 -134 B 723  
26 A 255 -425 B 680  
27 A 46   B    
The calculated vibrational frequencies were scaled by 0.9567

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.