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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
PBE1PBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0348 |
0.8919 |
0.0000 |
|
0.8870 |
0.0000 |
-0.0996 |
| C2 |
-0.0348 |
-0.4741 |
0.6362 |
|
-0.4753 |
0.6362 |
-0.0002 |
| C3 |
-0.0348 |
-0.4741 |
-0.6362 |
|
-0.4753 |
-0.6362 |
-0.0002 |
| H4 |
0.9332 |
1.2298 |
0.0000 |
|
1.2944 |
0.0000 |
0.8413 |
| H5 |
-0.1360 |
-0.8922 |
1.6220 |
|
-0.8997 |
1.6220 |
-0.0707 |
| H6 |
-0.1360 |
-0.8922 |
-1.6220 |
|
-0.8997 |
-1.6220 |
-0.0707 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5069 |
1.5069 |
1.0253 |
2.4134 |
2.4134 |
| C2 |
1.5069 |
|
1.2725 |
2.0603 |
1.0756 |
2.2989 |
| C3 |
1.5069 |
1.2725 |
| 2.0603 |
2.2989 |
1.0756 |
| H4 |
1.0253 |
2.0603 |
2.0603 |
| 2.8770 |
2.8770 |
| H5 |
2.4134 |
1.0756 |
2.2989 |
2.8770 |
| 3.2441 |
| H6 |
2.4134 |
2.2989 |
1.0756 |
2.8770 |
3.2441 |
|
Maximum atom distance is 3.2441Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.025 |
|
N1 |
C3 |
C2 |
65.025 |
|
C2 |
N1 |
C3 |
49.949 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.680 |
|
N1 |
C3 |
H6 |
137.680 |
|
C2 |
N1 |
H4 |
107.381 |
|
C2 |
C3 |
H6 |
156.422 |
|
C3 |
N1 |
H4 |
107.381 |
|
C3 |
C2 |
H5 |
156.422 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.