National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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II.B.3. (XII.A.3.)

List of experimental bond lengths for bond type rC:C

Bond lengths in Å.
Click on an entry for more experimental geometry data.

bond type	Species	Name	Length	Comment
rC:C	C10H8	naphthalene	1.370
rC:C	C12H8	biphenylene	1.370
rC:C	C12H8	biphenylene	1.372
rC:C	C4H4N2	Pyridazine	1.375
rC:C	C6H5Br	bromobenzene	1.375
rC:C	C10H8	Azulene	1.377	re
rC:C	C6H5F	Fluorobenzene	1.383
rC:C	C6H5Cl	chlorobenzene	1.386
rC:C	C6H5CN	phenyl cyanide	1.388
rC:C	C6H4Cl2	1,4-dichlorobenzene	1.388
rC:C	C6H5CCH	phenylacetylene	1.388
rC:C	C6H4Cl2	1,3-dichlorobenzene	1.388
rC:C	C5H5N	Pyridine	1.390	near CN bond
rC:C	C6H5NH2	aniline	1.392	assumed all equivalent
rC:C	C6H4Cl2	1,3-dichlorobenzene	1.392
rC:C	C4H4N2	1,3-Diazine	1.393
rC:C	C6H4Cl2	1,4-dichlorobenzene	1.394
rC:C	C6H5CH3	toluene	1.394
rC:C	C6H5CH3	toluene	1.395
rC:C	C6H5CH3	toluene	1.395
rC:C	C6H5F	Fluorobenzene	1.395
rC:C	C6H5CCH	phenylacetylene	1.396
rC:C	C6H5CN	phenyl cyanide	1.396
rC:C	C4H4N2	Pyridazine	1.396
rC:C	C4H4N2	Pyrazine	1.397
rC:C	C6H6	Benzene	1.397
rC:C	C6H5F	Fluorobenzene	1.397
rC:C	C6H5CN	phenyl cyanide	1.397
rC:C	C6H4Cl2	1,2-dichlorobenzene	1.398
rC:C	C6H5OH	phenol	1.398	regular hexagon assuemd for carbons
rC:C	C10H8	Azulene	1.398	re
rC:C	C6H5CCH	phenylacetylene	1.398
rC:C	C6H5NO2	Nitrobenzene	1.399	average value
rC:C	C6H5CH2CH3	Ethylbenzene	1.399
rC:C	C6H5Cl	chlorobenzene	1.399
rC:C	C5H5N	Pyridine	1.400	far from CN bond
rC:C	C6F6	hexafluorobenzene	1.401
rC:C	C6H5Br	bromobenzene	1.401
rC:C	C6H5Cl	chlorobenzene	1.402
rC:C	C6H4Cl2	1,3-dichlorobenzene	1.404
rC:C	C10H8	Azulene	1.405	re
rC:C	C10H8	Azulene	1.407
rC:C	C10H8	naphthalene	1.410	outside CC
rC:C	C10H8	Azulene	1.414	re
rC:C	C10H8	naphthalene	1.420
rC:C	C10H8	naphthalene	1.420
rC:C	C6H5Br	bromobenzene	1.420
rC:C	C12H8	biphenylene	1.428
rC:C	C12H8	biphenylene	1.432
rC:C	C10H8	Azulene	1.484	re
Average			1.398	±0.018
Min			1.370
Max			1.484