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)

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3015 47 Ag 2968  
2 Ag 2912 56 Ag 2856  
3 Ag 1476 32 Ag 1444  
4 Ag 1385 -12 Ag 1397  
5 Ag 1250 -55 Ag 1305  
6 Ag 1075 -53 Ag 1128  
7 Ag 991 -24 Ag 1015  
8 Ag 816 -21 Ag 837  
9 Ag 434 -1 Ag 435  
10 Ag 344 -80 Ag 424  
11 Au 3014 44 Au 2970  
12 Au 2912 49 Au 2863  
13 Au 1468 19 Au 1449  
14 Au 1362 -7 Au 1369  
15 Au 1200 -56 Au 1256  
16 Au 1151 15 Au 1136  
17 Au 1024 -62 Au 1086  
18 Au 864 -17 Au 881  
19 Au 192 -96 Au 288  
20 Bg 3017 49 Bg 2968  
21 Bg 2912 56 Bg 2856  
22 Bg 1461 2 Bg 1459  
23 Bg 1313 -22 Bg 1335  
24 Bg 1165 -52 Bg 1217  
25 Bg 1142 32 Bg 1110  
26 Bg 818 -35 Bg 853  
27 Bg 432 -58 Bg 490  
28 Bu 3019 49 Bu 2970  
29 Bu 2912 49 Bu 2863  
30 Bu 1469 12 Bu 1457  
31 Bu 1371 -7 Bu 1378  
32 Bu 1227 -64 Bu 1291  
33 Bu 995 -57 Bu 1052  
34 Bu 881 -8 Bu 889  
35 Bu 560 -50 Bu 610  
36 Bu 245 -29 Bu 274  
The calculated vibrational frequencies were scaled by 0.8165

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.