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 C6H10 (1,5-Hexadiene)

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3128 46 Ag 3082  
2 A 3052 47 Ag 3005  
3 A 3037 53 Ag 2984  
4 A 3005 159 Ag 2846  
5 A 2934 1292 Ag 1642  
6 A 1646 204 Ag 1442  
7 A 1493 77 Ag 1416  
8 A 1458 124 Ag 1334  
9 A 1329 49 Ag 1280  
10 A 1322 135 Ag 1187  
11 A 1238 213 Ag 1025  
12 A 1079 155 Ag 924  
13 A 1004 602 Ag 402  
14 A 946 595 Ag 351  
15 A 931 -1974 Au 2905 mode number reassigned in CCCBDB
16 A 912 -300 Au 1212 mode number reassigned in CCCBDB
17 A 779 -216 Au 995 mode number reassigned in CCCBDB
18 A 611 -301 Au 912 mode number reassigned in CCCBDB
19 A 416 -358 Au 774 mode number reassigned in CCCBDB
20 A 337 -312 Au 649 mode number reassigned in CCCBDB
21 A 91        
22 A 68        
23 B 3128 217 Bg 2911  
24 B 3052 1772 Bg 1280  
25 B 3035        
26 B 2989 1993 Bg 996 mode number reassigned in CCCBDB
27 B 2937 2024 Bg 913 mode number reassigned in CCCBDB
28 B 1648 1034 Bg 614 mode number reassigned in CCCBDB
29 B 1506 1242 Bg 264 mode number reassigned in CCCBDB
30 B 1462 -1618 Bu 3080 mode number reassigned in CCCBDB
31 B 1327 -1668 Bu 2995 mode number reassigned in CCCBDB
32 B 1304 -1671 Bu 2975 mode number reassigned in CCCBDB
33 B 1278 -1557 Bu 2835 mode number reassigned in CCCBDB
34 B 1160 -482 Bu 1642 mode number reassigned in CCCBDB
35 B 1004 -441 Bu 1445 mode number reassigned in CCCBDB
36 B 959 -460 Bu 1419 mode number reassigned in CCCBDB
37 B 914        
38 B 889 -357 Bu 1246 mode number reassigned in CCCBDB
39 B 646        
40 B 430        
41 B 221 -331 Bu 552 mode number reassigned in CCCBDB
42 B 107        
The calculated vibrational frequencies were scaled by 0.9945

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.