National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

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

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3047 75 A 2972 reassigned as C2 from C2V by CCCBDB
2 A 3043 186 A 2857  
3 A 2955 66 A 2889  
4 A 2936 1427 A 1509  
5 A 2926 1446 A 1480  
6 A 2910 1549 A 1361  
7 A 1534 288 A 1246  
8 A 1490 280 A 1210  
9 A 1489 402 A 1087  
10 A 1351 321 A 1030  
11 A 1325 316 A 1009  
12 A 1277 338 A 939  
13 A 1196 538 A 658  
14 A 1157   A    
15 A 1119 -1879 B 2998  
16 A 1087 -1877 B 2964  
17 A 1063 -1826 B 2889  
18 A 1016 -464 B 1480  
19 A 972 -425 B 1397  
20 A 902 -425 B 1327  
21 A 885 -401 B 1286  
22 A 871 -287 B 1158  
23 A 823 -138 B 961  
24 A 661 -260 B 921  
25 A 594 -129 B 723  
26 A 265 -415 B 680  
27 A 50   B    
The calculated vibrational frequencies were scaled by 0.9909

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.