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

Compare Experimental Geometries - experimental data

Species	Name
C4H9N	Pyrrolidine

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
rCN	1.469	1992Kuchitsu(II/21)		1	3
rCC	1.534	1992Kuchitsu(II/21)		3	5
rCH	1.090	1992Kuchitsu(II/21)		3	7
rNH	1.020	1992Kuchitsu(II/21)		1	2
aCNC	105.2	1992Kuchitsu(II/21)		3	1	4
aHCH	106.0	1992Kuchitsu(II/21)		7	3	9
aHNC	107.0	1992Kuchitsu(II/21)	!assumed	2	1	3
aCCN	104.6	1992Kuchitsu(II/21)	dependent	1	3	5
aCCC	104.9	1992Kuchitsu(II/21)	dependent	3	5	6

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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.