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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 CHNHCH (1H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1-3H INChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N
MP2/CEP-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0351 |
0.9128 |
0.0000 |
|
0.9079 |
0.0000 |
-0.1003 |
C2 |
-0.0351 |
-0.4852 |
0.6598 |
|
-0.4864 |
0.6598 |
-0.0003 |
C3 |
-0.0351 |
-0.4852 |
-0.6598 |
|
-0.4864 |
-0.6598 |
-0.0003 |
H4 |
0.9529 |
1.2216 |
0.0000 |
|
1.2866 |
0.0000 |
0.8631 |
H5 |
-0.1433 |
-0.8945 |
1.6607 |
|
-0.9024 |
1.6607 |
-0.0790 |
H6 |
-0.1433 |
-0.8945 |
-1.6607 |
|
-0.9024 |
-1.6607 |
-0.0790 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N1 |
|
1.5458 |
1.5458 |
1.0351 |
2.4568 |
2.4568 |
C2 |
1.5458 |
|
1.3196 |
2.0796 |
1.0867 |
2.3588 |
C3 |
1.5458 |
1.3196 |
| 2.0796 |
2.3588 |
1.0867 |
H4 |
1.0351 |
2.0796 |
2.0796 |
| 2.9047 |
2.9047 |
H5 |
2.4568 |
1.0867 |
2.3588 |
2.9047 |
| 3.3214 |
H6 |
2.4568 |
2.3588 |
1.0867 |
2.9047 |
3.3214 |
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Maximum atom distance is 3.3214Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
64.734 |
|
N1 |
C3 |
C2 |
64.734 |
C2 |
N1 |
C3 |
50.532 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
137.198 |
|
N1 |
C3 |
H6 |
137.198 |
C2 |
N1 |
H4 |
105.651 |
|
C2 |
C3 |
H6 |
157.071 |
C3 |
N1 |
H4 |
105.651 |
|
C3 |
C2 |
H5 |
157.071 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.