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)

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3072 -10 Ag 3082  
2 A 2997 -8 Ag 3005  
3 A 2982 -2 Ag 2984  
4 A 2936 90 Ag 2846  
5 A 2873 1231 Ag 1642  
6 A 1689 247 Ag 1442  
7 A 1439 23 Ag 1416  
8 A 1414 80 Ag 1334  
9 A 1354 74 Ag 1280  
10 A 1286 99 Ag 1187  
11 A 1212 187 Ag 1025  
12 A 1063 139 Ag 924  
13 A 1016 614 Ag 402  
14 A 1007 656 Ag 351  
15 A 957 -1948 Au 2905 mode number reassigned in CCCBDB
16 A 923 -289 Au 1212 mode number reassigned in CCCBDB
17 A 762 -233 Au 995 mode number reassigned in CCCBDB
18 A 619 -293 Au 912 mode number reassigned in CCCBDB
19 A 405 -369 Au 774 mode number reassigned in CCCBDB
20 A 341 -308 Au 649 mode number reassigned in CCCBDB
21 A 93        
22 A 74        
23 B 3071 160 Bg 2911  
24 B 2996 1716 Bg 1280  
25 B 2982        
26 B 2918 1922 Bg 996 mode number reassigned in CCCBDB
27 B 2872 1959 Bg 913 mode number reassigned in CCCBDB
28 B 1692 1078 Bg 614 mode number reassigned in CCCBDB
29 B 1450 1186 Bg 264 mode number reassigned in CCCBDB
30 B 1411 -1669 Bu 3080 mode number reassigned in CCCBDB
31 B 1295 -1700 Bu 2995 mode number reassigned in CCCBDB
32 B 1277 -1698 Bu 2975 mode number reassigned in CCCBDB
33 B 1243 -1592 Bu 2835 mode number reassigned in CCCBDB
34 B 1149 -493 Bu 1642 mode number reassigned in CCCBDB
35 B 1023 -422 Bu 1445 mode number reassigned in CCCBDB
36 B 958 -461 Bu 1419 mode number reassigned in CCCBDB
37 B 936        
38 B 901 -345 Bu 1246 mode number reassigned in CCCBDB
39 B 651        
40 B 423        
41 B 210 -342 Bu 552 mode number reassigned in CCCBDB
42 B 110        
The calculated vibrational frequencies were scaled by 0.908

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.