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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
B3PW91/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0382 |
0.8693 |
0.0000 |
|
-0.0623 |
0.8671 |
-0.0382 |
H2 |
0.8925 |
1.2754 |
0.0000 |
|
-0.0914 |
1.2721 |
0.8925 |
C3 |
-0.0382 |
-0.3948 |
0.7401 |
|
0.7664 |
-0.3407 |
-0.0382 |
C4 |
-0.0382 |
-0.3948 |
-0.7401 |
|
-0.7099 |
-0.4468 |
-0.0382 |
H5 |
-0.9544 |
-0.6046 |
1.2838 |
|
1.3238 |
-0.5111 |
-0.9544 |
H6 |
0.8711 |
-0.7070 |
1.2484 |
|
1.2959 |
-0.6158 |
0.8711 |
H7 |
-0.9544 |
-0.6046 |
-1.2838 |
|
-1.2372 |
-0.6950 |
-0.9544 |
H8 |
0.8711 |
-0.7070 |
-1.2484 |
|
-1.1946 |
-0.7946 |
0.8711 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.0155 |
1.4648 |
1.4648 |
2.1587 |
2.2069 |
2.1587 |
2.2069 |
H2 |
1.0155 |
| 2.0502 |
2.0502 |
2.9315 |
2.3429 |
2.9315 |
2.3429 |
C3 |
1.4648 |
2.0502 |
|
1.4801 |
1.0858 |
1.0876 |
2.2315 |
2.2087 |
C4 |
1.4648 |
2.0502 |
1.4801 |
| 2.2315 |
2.2087 |
1.0858 |
1.0876 |
H5 |
2.1587 |
2.9315 |
1.0858 |
2.2315 |
| 1.8287 |
2.5676 |
3.1233 |
H6 |
2.2069 |
2.3429 |
1.0876 |
2.2087 |
1.8287 |
| 3.1233 |
2.4968 |
H7 |
2.1587 |
2.9315 |
2.2315 |
1.0858 |
2.5676 |
3.1233 |
| 1.8287 |
H8 |
2.2069 |
2.3429 |
2.2087 |
1.0876 |
3.1233 |
2.4968 |
1.8287 |
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Maximum atom distance is 3.1233Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C4 |
59.653 |
|
N1 |
C4 |
C3 |
59.653 |
C3 |
N1 |
C4 |
60.694 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H5 |
114.820 |
|
N1 |
C3 |
H6 |
118.942 |
N1 |
C4 |
H7 |
114.820 |
|
N1 |
C4 |
H8 |
118.942 |
H2 |
N1 |
C3 |
110.189 |
|
H2 |
N1 |
C4 |
110.189 |
C3 |
C4 |
H7 |
120.051 |
|
C3 |
C4 |
H8 |
117.867 |
C4 |
C3 |
H5 |
120.051 |
|
C4 |
C3 |
H6 |
117.867 |
H5 |
C3 |
H6 |
114.577 |
|
H7 |
C4 |
H8 |
114.577 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.