return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H5N (Aziridine) 1A' C1

1910171554
InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2 INChIKey=NOWKCMXCCJGMRR-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.0387 0.8804 0.0000   0.0000 0.8753 -0.1018
H2 0.9138 1.2697 0.0000   0.0000 1.3321 0.8202
C3 -0.0387 -0.3980 0.7448   0.7448 -0.3997 -0.0100
C4 -0.0387 -0.3980 -0.7448   -0.7448 -0.3997 -0.0100
H5 -0.9646 -0.6071 1.2928   1.2928 -0.6749 -0.9185
H6 0.8750 -0.7211 1.2599   1.2599 -0.6564 0.9246
H7 -0.9646 -0.6071 -1.2928   -1.2928 -0.6749 -0.9185
H8 0.8750 -0.7211 -1.2599   -1.2599 -0.6564 0.9246
Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8
N1 1.0289 1.4795 1.4795 2.1774 2.2331 2.1774 2.2331
H2 1.0289 2.0599 2.0599 2.9533 2.3563 2.9533 2.3563
C3 1.4795 2.0599 1.4896 1.0960 1.0975 2.2478 2.2266
C4 1.4795 2.0599 1.4896 2.2478 2.2266 1.0960 1.0975
H5 2.1774 2.9533 1.0960 2.2478 1.8434 2.5855 3.1485
H6 2.2331 2.3563 1.0975 2.2266 1.8434 3.1485 2.5197
H7 2.1774 2.9533 2.2478 1.0960 2.5855 3.1485 1.8434
H8 2.2331 2.3563 2.2266 1.0975 3.1485 2.5197 1.8434
Maximum atom distance is 3.1485Å between atoms H5 and H8.
picture of Aziridine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C4 59.775 N1 C4 C3 59.775
C3 N1 C4 60.451
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H5 114.615 N1 C3 H6 119.383
N1 C4 H7 114.615 N1 C4 H8 119.383
H2 N1 C3 109.082 H2 N1 C4 109.082
C3 C4 H7 119.996 C3 C4 H8 117.989
C4 C3 H5 119.996 C4 C3 H6 117.989
H5 C3 H6 114.362 H7 C4 H8 114.362

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.