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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C4H8O2 (1,4-Dioxane)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3008 40 Ag 2968  
2 Ag 2921 65 Ag 2856  
3 Ag 1484 40 Ag 1444  
4 Ag 1393 -4 Ag 1397  
5 Ag 1278 -27 Ag 1305  
6 Ag 1134 6 Ag 1128  
7 Ag 1001 -14 Ag 1015  
8 Ag 800 -37 Ag 837  
9 Ag 405 -30 Ag 435  
10 Ag 373 -51 Ag 424  
11 Au 3001 31 Au 2970  
12 Au 2914 51 Au 2863  
13 Au 1473 24 Au 1449  
14 Au 1367 -2 Au 1369  
15 Au 1237 -19 Au 1256  
16 Au 1129 -7 Au 1136  
17 Au 1083 -3 Au 1086  
18 Au 878 -3 Au 881  
19 Au 225 -63 Au 288  
20 Bg 3005 37 Bg 2968  
21 Bg 2916 60 Bg 2856  
22 Bg 1470 11 Bg 1459  
23 Bg 1343 8 Bg 1335  
24 Bg 1194 -23 Bg 1217  
25 Bg 1110 -0 Bg 1110  
26 Bg 845 -8 Bg 853  
27 Bg 469 -21 Bg 490  
28 Bu 3011 41 Bu 2970  
29 Bu 2921 58 Bu 2863  
30 Bu 1479 22 Bu 1457  
31 Bu 1388 10 Bu 1378  
32 Bu 1268 -23 Bu 1291  
33 Bu 1023 -29 Bu 1052  
34 Bu 832 -57 Bu 889  
35 Bu 592 -18 Bu 610  
36 Bu 243 -31 Bu 274  
The calculated vibrational frequencies were scaled by 0.9014

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.