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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0366 |
0.9045 |
0.0000 |
|
0.0026 |
-0.0365 |
0.9045 |
| C2 |
-0.0366 |
-0.4793 |
0.6404 |
|
0.6413 |
0.0095 |
-0.4793 |
| C3 |
-0.0366 |
-0.4793 |
-0.6404 |
|
-0.6361 |
-0.0825 |
-0.4793 |
| H4 |
0.9444 |
1.2337 |
0.0000 |
|
-0.0678 |
0.9419 |
1.2337 |
| H5 |
-0.1244 |
-0.9064 |
1.6292 |
|
1.6339 |
-0.0071 |
-0.9064 |
| H6 |
-0.1244 |
-0.9064 |
-1.6292 |
|
-1.6160 |
-0.2411 |
-0.9064 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5248 |
1.5248 |
1.0348 |
2.4375 |
2.4375 |
| C2 |
1.5248 |
|
1.2807 |
2.0753 |
1.0807 |
2.3110 |
| C3 |
1.5248 |
1.2807 |
| 2.0753 |
2.3110 |
1.0807 |
| H4 |
1.0348 |
2.0753 |
2.0753 |
| 2.8943 |
2.8943 |
| H5 |
2.4375 |
1.0807 |
2.3110 |
2.8943 |
| 3.2584 |
| H6 |
2.4375 |
2.3110 |
1.0807 |
2.8943 |
3.2584 |
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Maximum atom distance is 3.2584Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.167 |
|
N1 |
C3 |
C2 |
65.167 |
|
C2 |
N1 |
C3 |
49.665 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.980 |
|
N1 |
C3 |
H6 |
137.980 |
|
C2 |
N1 |
H4 |
106.785 |
|
C2 |
C3 |
H6 |
156.206 |
|
C3 |
N1 |
H4 |
106.785 |
|
C3 |
C2 |
H5 |
156.206 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.