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
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XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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IV.D.4. (XII.A.2.)

Compare Experimental Geometries - experimental data

Species	Name
CH2CHCH2CH2Cl	1-Butene, 4-chloro-

The following table lists the experimentally determined internal coordinates. Coordinate descriptions starting with "r" are bond lengths, starting with "a" are bond angles, and starting with "d" are dihedral angles. Atom numbers are the numbers on the picture of the molecule below to indicate which atoms are invloved in the bond or angle.
Units: bond lengths are in Å, angles are in degrees.

description	Value	Reference	Comment	Atom number
rCC	1.339	1992Kuchitsu(II/21)		2	4
rCC	1.508	1992Kuchitsu(II/21)	next to =	2	6
rCC	1.528	1992Kuchitsu(II/21)	!assumed	6	9
rCCl	1.794	1992Kuchitsu(II/21)		9	12
rCH	1.102	1992Kuchitsu(II/21)		1	4
aCCC	123.9	1992Kuchitsu(II/21)		4	2	6
aCCC	112.0	1992Kuchitsu(II/21)		2	6	9
aCCCl	111.5	1992Kuchitsu(II/21)		6	9	12
aHCC	121.5	1992Kuchitsu(II/21)	towards end	1	4	2
aHCC	121.0	1992Kuchitsu(II/21)	towards end	2	4	3
aHCC	119.0	1992Kuchitsu(II/21)	from end	4	2	10
aHCC	109.3	1992Kuchitsu(II/21)		6	9	7
aHCC	110.2	1992Kuchitsu(II/21)		5	6	9
aHCC	111.5	1992Kuchitsu(II/21)		6	2	10
aHCCl	106.5	1992Kuchitsu(II/21)		7	9	12
dCCCC	123.1	1992Kuchitsu(II/21)		4	2	6	9
dCCCCl	180.0	1992Kuchitsu(II/21)	!assumed	2	6	9	12

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References

squib	reference
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.