|
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
mPW1PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0382 |
0.8679 |
0.0000 |
|
-0.0626 |
0.8656 |
-0.0382 |
H2 |
0.8940 |
1.2663 |
0.0000 |
|
-0.0913 |
1.2630 |
0.8940 |
C3 |
-0.0382 |
-0.3933 |
0.7388 |
|
0.7652 |
-0.3391 |
-0.0382 |
C4 |
-0.0382 |
-0.3933 |
-0.7388 |
|
-0.7085 |
-0.4456 |
-0.0382 |
H5 |
-0.9538 |
-0.6051 |
1.2815 |
|
1.3218 |
-0.5112 |
-0.9538 |
H6 |
0.8699 |
-0.7056 |
1.2460 |
|
1.2936 |
-0.6139 |
0.8699 |
H7 |
-0.9538 |
-0.6051 |
-1.2815 |
|
-1.2345 |
-0.6959 |
-0.9538 |
H8 |
0.8699 |
-0.7056 |
-1.2460 |
|
-1.1919 |
-0.7936 |
0.8699 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.0138 |
1.4617 |
1.4617 |
2.1564 |
2.2030 |
2.1564 |
2.2030 |
H2 |
1.0138 |
| 2.0419 |
2.0419 |
2.9255 |
2.3327 |
2.9255 |
2.3327 |
C3 |
1.4617 |
2.0419 |
|
1.4775 |
1.0852 |
1.0860 |
2.2281 |
2.2049 |
C4 |
1.4617 |
2.0419 |
1.4775 |
| 2.2281 |
2.2049 |
1.0852 |
1.0860 |
H5 |
2.1564 |
2.9255 |
1.0852 |
2.2281 |
| 1.8268 |
2.5629 |
3.1184 |
H6 |
2.2030 |
2.3327 |
1.0860 |
2.2049 |
1.8268 |
| 3.1184 |
2.4921 |
H7 |
2.1564 |
2.9255 |
2.2281 |
1.0852 |
2.5629 |
3.1184 |
| 1.8268 |
H8 |
2.2030 |
2.3327 |
2.2049 |
1.0860 |
3.1184 |
2.4921 |
1.8268 |
|
Maximum atom distance is 3.1184Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C4 |
59.641 |
|
N1 |
C4 |
C3 |
59.641 |
C3 |
N1 |
C4 |
60.718 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H5 |
114.907 |
|
N1 |
C3 |
H6 |
118.957 |
N1 |
C4 |
H7 |
114.907 |
|
N1 |
C4 |
H8 |
118.957 |
H2 |
N1 |
C3 |
109.824 |
|
H2 |
N1 |
C4 |
109.824 |
C3 |
C4 |
H7 |
120.007 |
|
C3 |
C4 |
H8 |
117.846 |
C4 |
C3 |
H5 |
120.007 |
|
C4 |
C3 |
H6 |
117.846 |
H5 |
C3 |
H6 |
114.567 |
|
H7 |
C4 |
H8 |
114.567 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.