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 C2H5N (Aziridine)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.75840 0.70690 0.44641
Rotational Constants from 1971Bak/Ska:385
Calculated rotational constants for C2H5N (Aziridine).

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
rNH 1.016 1 2 1998Kuc
rCN 1.475 1 3 1998Kuc
rCC 1.481 3 4 1998Kuc
rCH 1.084 3 6 1998Kuc on H side
rCH 1.083 3 5 1998Kuc on side away from NH
aCNC 60.25 3 1 4 1998Kuc
aHNC 109.31 2 1 3 1998Kuc
aHCH 115.72 5 3 6 1998Kuc
aHCC 117.75 4 3 6 1998Kuc H on NH side
aHCN 118.26 1 3 6 1998Kuc H on NH side
aHCC 119.32 4 3 5 1998Kuc H away from NH side
aHCN 114.27 1 3 5 1998Kuc H away from NH side
picture of Aziridine

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 4
H-N 1
C-C 1
C-N 2

Atom x (Å) y (Å) z (Å)
N1 -0.0037 0.8559 -0.1934
H2 -0.0140 1.4040 0.6620
C3 -0.7380 -0.4043 0.0261
C4 0.7425 -0.3952 0.0380
H5 -1.2757 -0.4486 0.9652
H6 -1.2332 -0.8641 -0.8216
H7 1.2820 -0.7584 -0.8280
H8 1.2404 -0.5270 0.9918

Atom - Atom Distances (Å)

  N1 H2 C3 C4 H5 H6 H7 H8

Calculated geometries for C2H5N (Aziridine).
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squib reference DOI
1971Bak/Ska:385 B Bak, S Skaarup, "The substitution structure of ethyleneimine" J. Mol. Struct. 10 (1971) 385-391 10.1016/0022-2860(71)85060-3
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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