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)

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2997 29 Ag 2968  
2 Ag 2891 35 Ag 2856  
3 Ag 1459 15 Ag 1444  
4 Ag 1381 -16 Ag 1397  
5 Ag 1291 -14 Ag 1305  
6 Ag 1112 -16 Ag 1128  
7 Ag 1005 -10 Ag 1015  
8 Ag 824 -13 Ag 837  
9 Ag 427 -8 Ag 435  
10 Ag 411 -13 Ag 424  
11 Au 2997 27 Au 2970  
12 Au 2886 23 Au 2863  
13 Au 1444 -5 Au 1449  
14 Au 1347 -22 Au 1369  
15 Au 1241 -15 Au 1256  
16 Au 1131 -5 Au 1136  
17 Au 1072 -14 Au 1086  
18 Au 869 -12 Au 881  
19 Au 239 -49 Au 288  
20 Bg 2998 30 Bg 2968  
21 Bg 2894 38 Bg 2856  
22 Bg 1441 -18 Bg 1459  
23 Bg 1312 -23 Bg 1335  
24 Bg 1202 -15 Bg 1217  
25 Bg 1117 7 Bg 1110  
26 Bg 838 -15 Bg 853  
27 Bg 448 -42 Bg 490  
28 Bu 2999 29 Bu 2970  
29 Bu 2896 33 Bu 2863  
30 Bu 1453 -4 Bu 1457  
31 Bu 1363 -15 Bu 1378  
32 Bu 1279 -12 Bu 1291  
33 Bu 1029 -23 Bu 1052  
34 Bu 873 -16 Bu 889  
35 Bu 587 -23 Bu 610  
36 Bu 273 -1 Bu 274  
The calculated vibrational frequencies were scaled by 0.9503

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.