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

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

PBEPBE/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3043 71 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3030 173 A 2857  
3 A 3004 115 A 2889  
4 A 2946 1437 A 1509  
5 A 2917 1437 A 1480  
6 A 2840 1479 A 1361  
7 A 1458 212 A 1246  
8 A 1445 235 A 1210  
9 A 1434 347 A 1087  
10 A 1334 304 A 1030  
11 A 1299 290 A 1009  
12 A 1271 332 A 939  
13 A 1208 550 A 658  
14 A 1168   A    
15 A 1157 -1841 B 2998  
16 A 1122 -1842 B 2964  
17 A 1095 -1794 B 2889  
18 A 1051 -429 B 1480  
19 A 1005 -392 B 1397  
20 A 948 -379 B 1327  
21 A 925 -361 B 1286  
22 A 893 -265 B 1158  
23 A 820 -141 B 961  
24 A 707 -214 B 921  
25 A 672 -51 B 723  
26 A 290 -390 B 680  
27 A 48   B    
The calculated vibrational frequencies were scaled by 0.9939

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.