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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
CCSD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0365 |
0.8983 |
0.0000 |
|
0.0025 |
-0.0364 |
0.8983 |
| C2 |
-0.0365 |
-0.4766 |
0.6381 |
|
0.6391 |
0.0079 |
-0.4766 |
| C3 |
-0.0365 |
-0.4766 |
-0.6381 |
|
-0.6340 |
-0.0807 |
-0.4766 |
| H4 |
0.9314 |
1.2232 |
0.0000 |
|
-0.0646 |
0.9292 |
1.2232 |
| H5 |
-0.1191 |
-0.8962 |
1.6192 |
|
1.6235 |
-0.0065 |
-0.8962 |
| H6 |
-0.1191 |
-0.8962 |
-1.6192 |
|
-1.6070 |
-0.2311 |
-0.8962 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5157 |
1.5157 |
1.0210 |
2.4184 |
2.4184 |
| C2 |
1.5157 |
|
1.2762 |
2.0575 |
1.0703 |
2.2974 |
| C3 |
1.5157 |
1.2762 |
| 2.0575 |
2.2974 |
1.0703 |
| H4 |
1.0210 |
2.0575 |
2.0575 |
| 2.8666 |
2.8666 |
| H5 |
2.4184 |
1.0703 |
2.2974 |
2.8666 |
| 3.2384 |
| H6 |
2.4184 |
2.2974 |
1.0703 |
2.8666 |
3.2384 |
|
Maximum atom distance is 3.2384Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.104 |
|
N1 |
C3 |
C2 |
65.104 |
|
C2 |
N1 |
C3 |
49.793 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.862 |
|
N1 |
C3 |
H6 |
137.862 |
|
C2 |
N1 |
H4 |
106.780 |
|
C2 |
C3 |
H6 |
156.448 |
|
C3 |
N1 |
H4 |
106.780 |
|
C3 |
C2 |
H5 |
156.448 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.