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 C4H8O2 (1,4-Dioxane)

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2994 26 Ag 2968  
2 Ag 2897 41 Ag 2856  
3 Ag 1445 1 Ag 1444  
4 Ag 1376 -21 Ag 1397  
5 Ag 1276 -29 Ag 1305  
6 Ag 1099 -29 Ag 1128  
7 Ag 982 -33 Ag 1015  
8 Ag 807 -30 Ag 837  
9 Ag 419 -16 Ag 435  
10 Ag 393 -31 Ag 424  
11 Au 2987 17 Au 2970  
12 Au 2893 30 Au 2863  
13 Au 1432 -17 Au 1449  
14 Au 1346 -23 Au 1369  
15 Au 1226 -30 Au 1256  
16 Au 1102 -34 Au 1136  
17 Au 1065 -21 Au 1086  
18 Au 854 -27 Au 881  
19 Au 233 -55 Au 288  
20 Bg 2991 23 Bg 2968  
21 Bg 2901 45 Bg 2856  
22 Bg 1426 -33 Bg 1459  
23 Bg 1304 -31 Bg 1335  
24 Bg 1188 -29 Bg 1217  
25 Bg 1090 -20 Bg 1110  
26 Bg 827 -26 Bg 853  
27 Bg 458 -32 Bg 490  
28 Bu 2996 26 Bu 2970  
29 Bu 2905 42 Bu 2863  
30 Bu 1437 -20 Bu 1457  
31 Bu 1356 -22 Bu 1378  
32 Bu 1263 -28 Bu 1291  
33 Bu 1017 -35 Bu 1052  
34 Bu 856 -33 Bu 889  
35 Bu 574 -36 Bu 610  
36 Bu 256 -18 Bu 274  
The calculated vibrational frequencies were scaled by 0.9657

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.