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)

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2975 7 Ag 2968  
2 Ag 2863 7 Ag 2856  
3 Ag 1428 -16 Ag 1444  
4 Ag 1362 -35 Ag 1397  
5 Ag 1277 -28 Ag 1305  
6 Ag 1100 -28 Ag 1128  
7 Ag 994 -21 Ag 1015  
8 Ag 824 -13 Ag 837  
9 Ag 418 -17 Ag 435  
10 Ag 394 -30 Ag 424  
11 Au 2973 3 Au 2970  
12 Au 2857 -6 Au 2863  
13 Au 1416 -33 Au 1449  
14 Au 1332 -37 Au 1369  
15 Au 1232 -24 Au 1256  
16 Au 1116 -20 Au 1136  
17 Au 1061 -25 Au 1086  
18 Au 866 -15 Au 881  
19 Au 238 -50 Au 288  
20 Bg 2973 5 Bg 2968  
21 Bg 2869 13 Bg 2856  
22 Bg 1415 -44 Bg 1459  
23 Bg 1302 -33 Bg 1335  
24 Bg 1189 -28 Bg 1217  
25 Bg 1106 -4 Bg 1110  
26 Bg 828 -25 Bg 853  
27 Bg 469 -21 Bg 490  
28 Bu 2974 4 Bu 2970  
29 Bu 2873 10 Bu 2863  
30 Bu 1422 -35 Bu 1457  
31 Bu 1350 -28 Bu 1378  
32 Bu 1265 -26 Bu 1291  
33 Bu 1026 -26 Bu 1052  
34 Bu 867 -22 Bu 889  
35 Bu 581 -29 Bu 610  
36 Bu 251 -23 Bu 274  
The calculated vibrational frequencies were scaled by 0.9616

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.