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)

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3107 25 Ag 3082  
2 A 3025 20 Ag 3005  
3 A 3013 29 Ag 2984  
4 A 2972 126 Ag 2846  
5 A 2904 1262 Ag 1642  
6 A 1656 214 Ag 1442  
7 A 1419 3 Ag 1416  
8 A 1392 58 Ag 1334  
9 A 1311 31 Ag 1280  
10 A 1273 86 Ag 1187  
11 A 1196 171 Ag 1025  
12 A 1053 129 Ag 924  
13 A 1007 605 Ag 402  
14 A 996 645 Ag 351  
15 A 922 -1983 Au 2905 mode number reassigned in CCCBDB
16 A 911 -301 Au 1212 mode number reassigned in CCCBDB
17 A 754 -241 Au 995 mode number reassigned in CCCBDB
18 A 614 -298 Au 912 mode number reassigned in CCCBDB
19 A 396 -378 Au 774 mode number reassigned in CCCBDB
20 A 335 -314 Au 649 mode number reassigned in CCCBDB
21 A 95        
22 A 71        
23 B 3107 196 Bg 2911  
24 B 3024 1744 Bg 1280  
25 B 3013        
26 B 2955 1959 Bg 996 mode number reassigned in CCCBDB
27 B 2908 1995 Bg 913 mode number reassigned in CCCBDB
28 B 1659 1045 Bg 614 mode number reassigned in CCCBDB
29 B 1432 1168 Bg 264 mode number reassigned in CCCBDB
30 B 1395 -1685 Bu 3080 mode number reassigned in CCCBDB
31 B 1278 -1717 Bu 2995 mode number reassigned in CCCBDB
32 B 1259 -1716 Bu 2975 mode number reassigned in CCCBDB
33 B 1221 -1614 Bu 2835 mode number reassigned in CCCBDB
34 B 1137 -505 Bu 1642 mode number reassigned in CCCBDB
35 B 1000 -445 Bu 1445 mode number reassigned in CCCBDB
36 B 927 -492 Bu 1419 mode number reassigned in CCCBDB
37 B 916        
38 B 903 -343 Bu 1246 mode number reassigned in CCCBDB
39 B 642        
40 B 419        
41 B 206 -346 Bu 552 mode number reassigned in CCCBDB
42 B 112        
The calculated vibrational frequencies were scaled by 0.9592

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.