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)

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2903 -65 Ag 2968  
2 Ag 2796 -60 Ag 2856  
3 Ag 1412 -32 Ag 1444  
4 Ag 1322 -75 Ag 1397  
5 Ag 1221 -84 Ag 1305  
6 Ag 1046 -82 Ag 1128  
7 Ag 928 -87 Ag 1015  
8 Ag 771 -66 Ag 837  
9 Ag 398 -37 Ag 435  
10 Ag 369 -55 Ag 424  
11 Au 2900 -70 Au 2970  
12 Au 2791 -72 Au 2863  
13 Au 1397 -52 Au 1449  
14 Au 1283 -86 Au 1369  
15 Au 1189 -67 Au 1256  
16 Au 1009 -127 Au 1136  
17 Au 1001 -85 Au 1086  
18 Au 816 -65 Au 881  
19 Au 214 -74 Au 288  
20 Bg 2900 -68 Bg 2968  
21 Bg 2801 -55 Bg 2856  
22 Bg 1400 -59 Bg 1459  
23 Bg 1263 -72 Bg 1335  
24 Bg 1143 -74 Bg 1217  
25 Bg 989 -121 Bg 1110  
26 Bg 801 -52 Bg 853  
27 Bg 427 -63 Bg 490  
28 Bu 2902 -68 Bu 2970  
29 Bu 2805 -58 Bu 2863  
30 Bu 1407 -50 Bu 1457  
31 Bu 1322 -56 Bu 1378  
32 Bu 1215 -76 Bu 1291  
33 Bu 992 -60 Bu 1052  
34 Bu 778 -111 Bu 889  
35 Bu 537 -73 Bu 610  
36 Bu 249 -25 Bu 274  
The calculated vibrational frequencies were scaled by 0.9535

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.