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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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0376 |
0.9070 |
0.0000 |
|
0.0027 |
-0.0375 |
0.9070 |
| C2 |
-0.0376 |
-0.4791 |
0.6481 |
|
0.6491 |
0.0100 |
-0.4791 |
| C3 |
-0.0376 |
-0.4791 |
-0.6481 |
|
-0.6436 |
-0.0849 |
-0.4791 |
| H4 |
0.9501 |
1.2194 |
0.0000 |
|
-0.0695 |
0.9475 |
1.2194 |
| H5 |
-0.1182 |
-0.9095 |
1.6422 |
|
1.6464 |
0.0023 |
-0.9095 |
| H6 |
-0.1182 |
-0.9095 |
-1.6422 |
|
-1.6291 |
-0.2381 |
-0.9095 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5301 |
1.5301 |
1.0359 |
2.4501 |
2.4501 |
| C2 |
1.5301 |
|
1.2962 |
2.0689 |
1.0863 |
2.3317 |
| C3 |
1.5301 |
1.2962 |
| 2.0689 |
2.3317 |
1.0863 |
| H4 |
1.0359 |
2.0689 |
2.0689 |
| 2.8931 |
2.8931 |
| H5 |
2.4501 |
1.0863 |
2.3317 |
2.8931 |
| 3.2843 |
| H6 |
2.4501 |
2.3317 |
1.0863 |
2.8931 |
3.2843 |
|
Maximum atom distance is 3.2843Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
64.941 |
|
N1 |
C3 |
C2 |
64.941 |
|
C2 |
N1 |
C3 |
50.118 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
138.291 |
|
N1 |
C3 |
H6 |
138.291 |
|
C2 |
N1 |
H4 |
105.854 |
|
C2 |
C3 |
H6 |
156.227 |
|
C3 |
N1 |
H4 |
105.854 |
|
C3 |
C2 |
H5 |
156.227 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.