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

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

mPW1PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3001 29 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 2976 119 A 2857  
3 A 2959 70 A 2889  
4 A 2915 1406 A 1509  
5 A 2885 1405 A 1480  
6 A 2816 1455 A 1361  
7 A 1481 235 A 1246  
8 A 1463 253 A 1210  
9 A 1450 363 A 1087  
10 A 1376 346 A 1030  
11 A 1321 312 A 1009  
12 A 1296 357 A 939  
13 A 1224 566 A 658  
14 A 1183   A    
15 A 1169 -1829 B 2998  
16 A 1151 -1813 B 2964  
17 A 1114 -1775 B 2889  
18 A 1089 -391 B 1480  
19 A 1054 -343 B 1397  
20 A 977 -350 B 1327  
21 A 941 -345 B 1286  
22 A 922 -236 B 1158  
23 A 830 -131 B 961  
24 A 719 -202 B 921  
25 A 672 -51 B 723  
26 A 265 -415 B 680  
27 A 50   B    
The calculated vibrational frequencies were scaled by 0.9547

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.