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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
PBEPBEultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0369 |
0.9042 |
0.0000 |
|
0.8994 |
0.0000 |
-0.1005 |
| C2 |
-0.0369 |
-0.4796 |
0.6402 |
|
-0.4810 |
0.6402 |
-0.0030 |
| C3 |
-0.0369 |
-0.4796 |
-0.6402 |
|
-0.4810 |
-0.6402 |
-0.0030 |
| H4 |
0.9419 |
1.2385 |
0.0000 |
|
1.3018 |
0.0000 |
0.8523 |
| H5 |
-0.1204 |
-0.9065 |
1.6291 |
|
-0.9127 |
1.6291 |
-0.0563 |
| H6 |
-0.1204 |
-0.9065 |
-1.6291 |
|
-0.9127 |
-1.6291 |
-0.0563 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5248 |
1.5248 |
1.0343 |
2.4371 |
2.4371 |
| C2 |
1.5248 |
|
1.2805 |
2.0785 |
1.0803 |
2.3107 |
| C3 |
1.5248 |
1.2805 |
| 2.0785 |
2.3107 |
1.0803 |
| H4 |
1.0343 |
2.0785 |
2.0785 |
| 2.8955 |
2.8955 |
| H5 |
2.4371 |
1.0803 |
2.3107 |
2.8955 |
| 3.2582 |
| H6 |
2.4371 |
2.3107 |
1.0803 |
2.8955 |
3.2582 |
|
Maximum atom distance is 3.2582Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.172 |
|
N1 |
C3 |
C2 |
65.172 |
|
C2 |
N1 |
C3 |
49.655 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.984 |
|
N1 |
C3 |
H6 |
137.984 |
|
C2 |
N1 |
H4 |
107.057 |
|
C2 |
C3 |
H6 |
156.258 |
|
C3 |
N1 |
H4 |
107.057 |
|
C3 |
C2 |
H5 |
156.258 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.