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

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

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3024 52 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3004 147 A 2857  
3 A 2977 88 A 2889  
4 A 2940 1431 A 1509  
5 A 2904 1424 A 1480  
6 A 2833 1472 A 1361  
7 A 1496 250 A 1246  
8 A 1483 273 A 1210  
9 A 1471 384 A 1087  
10 A 1371 341 A 1030  
11 A 1320 311 A 1009  
12 A 1305 366 A 939  
13 A 1221 563 A 658  
14 A 1188   A    
15 A 1164 -1834 B 2998  
16 A 1137 -1827 B 2964  
17 A 1111 -1778 B 2889  
18 A 1031 -449 B 1480  
19 A 972 -425 B 1397  
20 A 912 -415 B 1327  
21 A 904 -382 B 1286  
22 A 862 -296 B 1158  
23 A 829 -132 B 961  
24 A 705 -216 B 921  
25 A 665 -58 B 723  
26 A 274 -406 B 680  
27 A 48   B    
The calculated vibrational frequencies were scaled by 0.997

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.