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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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 |
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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.