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)

LSDA/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2995 27 Ag 2968  
2 Ag 2861 5 Ag 2856  
3 Ag 1434 -10 Ag 1444  
4 Ag 1359 -38 Ag 1397  
5 Ag 1262 -43 Ag 1305  
6 Ag 1084 -44 Ag 1128  
7 Ag 994 -21 Ag 1015  
8 Ag 834 -3 Ag 837  
9 Ag 424 -11 Ag 435  
10 Ag 394 -30 Ag 424  
11 Au 2992 22 Au 2970  
12 Au 2859 -4 Au 2863  
13 Au 1415 -34 Au 1449  
14 Au 1320 -49 Au 1369  
15 Au 1234 -22 Au 1256  
16 Au 1095 -41 Au 1136  
17 Au 1045 -41 Au 1086  
18 Au 869 -12 Au 881  
19 Au 231 -57 Au 288  
20 Bg 2991 23 Bg 2968  
21 Bg 2872 16 Bg 2856  
22 Bg 1420 -39 Bg 1459  
23 Bg 1301 -34 Bg 1335  
24 Bg 1185 -32 Bg 1217  
25 Bg 1071 -39 Bg 1110  
26 Bg 836 -17 Bg 853  
27 Bg 444 -46 Bg 490  
28 Bu 2992 22 Bu 2970  
29 Bu 2874 11 Bu 2863  
30 Bu 1427 -30 Bu 1457  
31 Bu 1358 -20 Bu 1378  
32 Bu 1256 -35 Bu 1291  
33 Bu 1039 -13 Bu 1052  
34 Bu 837 -52 Bu 889  
35 Bu 557 -53 Bu 610  
36 Bu 268 -6 Bu 274  
The calculated vibrational frequencies were scaled by 0.982

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.