National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2953 -15 Ag 2968  
2 Ag 2868 12 Ag 2856  
3 Ag 1495 51 Ag 1444  
4 Ag 1428 31 Ag 1397  
5 Ag 1310 5 Ag 1305  
6 Ag 1142 14 Ag 1128  
7 Ag 1010 -5 Ag 1015  
8 Ag 834 -3 Ag 837  
9 Ag 421 -14 Ag 435  
10 Ag 399 -25 Ag 424  
11 Au 2949 -21 Au 2970  
12 Au 2858 -5 Au 2863  
13 Au 1480 31 Au 1449  
14 Au 1390 21 Au 1369  
15 Au 1268 12 Au 1256  
16 Au 1166 30 Au 1136  
17 Au 1100 14 Au 1086  
18 Au 877 -4 Au 881  
19 Au 238 -50 Au 288  
20 Bg 2949 -19 Bg 2968  
21 Bg 2865 9 Bg 2856  
22 Bg 1474 15 Bg 1459  
23 Bg 1350 15 Bg 1335  
24 Bg 1223 6 Bg 1217  
25 Bg 1158 48 Bg 1110  
26 Bg 854 1 Bg 853  
27 Bg 479 -11 Bg 490  
28 Bu 2952 -18 Bu 2970  
29 Bu 2873 10 Bu 2863  
30 Bu 1488 31 Bu 1457  
31 Bu 1407 29 Bu 1378  
32 Bu 1301 10 Bu 1291  
33 Bu 1044 -8 Bu 1052  
34 Bu 892 3 Bu 889  
35 Bu 602 -8 Bu 610  
36 Bu 260 -14 Bu 274  
The calculated vibrational frequencies were scaled by 0.8985

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.