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/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3058 -24 Ag 3082  
2 A 2992 -13 Ag 3005  
3 A 2976 -8 Ag 2984  
4 A 2922 76 Ag 2846  
5 A 2862 1220 Ag 1642  
6 A 1686 244 Ag 1442  
7 A 1464 48 Ag 1416  
8 A 1433 99 Ag 1334  
9 A 1364 84 Ag 1280  
10 A 1296 109 Ag 1187  
11 A 1219 194 Ag 1025  
12 A 1068 144 Ag 924  
13 A 1021 619 Ag 402  
14 A 997 646 Ag 351  
15 A 964 -1941 Au 2905 mode number reassigned in CCCBDB
16 A 923 -289 Au 1212 mode number reassigned in CCCBDB
17 A 760 -235 Au 995 mode number reassigned in CCCBDB
18 A 615 -297 Au 912 mode number reassigned in CCCBDB
19 A 403 -371 Au 774 mode number reassigned in CCCBDB
20 A 337 -312 Au 649 mode number reassigned in CCCBDB
21 A 93        
22 A 73        
23 B 3058 147 Bg 2911  
24 B 2992 1712 Bg 1280  
25 B 2976        
26 B 2905 1909 Bg 996 mode number reassigned in CCCBDB
27 B 2861 1948 Bg 913 mode number reassigned in CCCBDB
28 B 1689 1075 Bg 614 mode number reassigned in CCCBDB
29 B 1475 1211 Bg 264 mode number reassigned in CCCBDB
30 B 1431 -1649 Bu 3080 mode number reassigned in CCCBDB
31 B 1305 -1690 Bu 2995 mode number reassigned in CCCBDB
32 B 1286 -1689 Bu 2975 mode number reassigned in CCCBDB
33 B 1257 -1578 Bu 2835 mode number reassigned in CCCBDB
34 B 1154 -488 Bu 1642 mode number reassigned in CCCBDB
35 B 1029 -416 Bu 1445 mode number reassigned in CCCBDB
36 B 965 -454 Bu 1419 mode number reassigned in CCCBDB
37 B 940        
38 B 896 -350 Bu 1246 mode number reassigned in CCCBDB
39 B 650        
40 B 421        
41 B 209 -343 Bu 552 mode number reassigned in CCCBDB
42 B 107        
The calculated vibrational frequencies were scaled by 0.8985

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.