National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C3H7N (Cyclopropylamine)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.54271 0.22426 0.19331
Rotational Constants from 1096Hen/Har:700
Calculated rotational constants for C3H7N (Cyclopropylamine).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.080 1 2 1969Hen/Har:700 !need more info
rNH 1.011 3 6 1969Hen/Har:700
rCC 1.520 1 4 1969Hen/Har:700
rCN 1.428 1 3 1969Hen/Har:700
aCCC 60 1 4 5 1969Hen/Har:700
aHCH 116.2 8 4 10 1969Hen/Har:700
picture of Cyclopropylamine

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 5
H-N 2
C-C 3
C-N 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C3H7N (Cyclopropylamine).
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squib reference DOI
1969Hen/Har:700 Hendricksen, D.; Harmony, M. "Microwave Spectra of Nitrogen-Containing Molecules. IV. Conformation, Dipole Moment, and Quadropole Coupling Constants of Cyclopropylamine." Journal of Chemical Physics. 51, 700-705 (1969) 10.1063/1.1672059

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