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)

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3118 36 Ag 3082  
2 A 3025 20 Ag 3005  
3 A 3009 25 Ag 2984  
4 A 2969 123 Ag 2846  
5 A 2896 1254 Ag 1642  
6 A 1669 227 Ag 1442  
7 A 1383 -33 Ag 1416  
8 A 1358 24 Ag 1334  
9 A 1285 5 Ag 1280  
10 A 1247 60 Ag 1187  
11 A 1180 155 Ag 1025  
12 A 1048 124 Ag 924  
13 A 1036 634 Ag 402  
14 A 979 628 Ag 351  
15 A 913 -1992 Au 2905 mode number reassigned in CCCBDB
16 A 892 -320 Au 1212 mode number reassigned in CCCBDB
17 A 750 -245 Au 995 mode number reassigned in CCCBDB
18 A 620 -292 Au 912 mode number reassigned in CCCBDB
19 A 399 -375 Au 774 mode number reassigned in CCCBDB
20 A 339 -310 Au 649 mode number reassigned in CCCBDB
21 A 100        
22 A 70        
23 B 3118 207 Bg 2911  
24 B 3025 1745 Bg 1280  
25 B 3009        
26 B 2951 1955 Bg 996 mode number reassigned in CCCBDB
27 B 2903 1990 Bg 913 mode number reassigned in CCCBDB
28 B 1672 1058 Bg 614 mode number reassigned in CCCBDB
29 B 1396 1132 Bg 264 mode number reassigned in CCCBDB
30 B 1362 -1718 Bu 3080 mode number reassigned in CCCBDB
31 B 1253 -1742 Bu 2995 mode number reassigned in CCCBDB
32 B 1233 -1742 Bu 2975 mode number reassigned in CCCBDB
33 B 1192 -1643 Bu 2835 mode number reassigned in CCCBDB
34 B 1134 -508 Bu 1642 mode number reassigned in CCCBDB
35 B 981 -464 Bu 1445 mode number reassigned in CCCBDB
36 B 935 -484 Bu 1419 mode number reassigned in CCCBDB
37 B 899        
38 B 891 -355 Bu 1246 mode number reassigned in CCCBDB
39 B 641        
40 B 426        
41 B 207 -345 Bu 552 mode number reassigned in CCCBDB
42 B 115        
The calculated vibrational frequencies were scaled by 0.9885

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.