|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHNHCH (1H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1-3H INChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0367 |
0.9068 |
0.0000 |
|
0.0026 |
-0.0366 |
0.9068 |
| C2 |
-0.0367 |
-0.4806 |
0.6438 |
|
0.6448 |
0.0086 |
-0.4806 |
| C3 |
-0.0367 |
-0.4806 |
-0.6438 |
|
-0.6397 |
-0.0818 |
-0.4806 |
| H4 |
0.9559 |
1.2304 |
0.0000 |
|
-0.0671 |
0.9535 |
1.2304 |
| H5 |
-0.1293 |
-0.9053 |
1.6384 |
|
1.6435 |
-0.0141 |
-0.9053 |
| H6 |
-0.1293 |
-0.9053 |
-1.6384 |
|
-1.6253 |
-0.2440 |
-0.9053 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5296 |
1.5296 |
1.0440 |
2.4448 |
2.4448 |
| C2 |
1.5296 |
|
1.2877 |
2.0802 |
1.0854 |
2.3233 |
| C3 |
1.5296 |
1.2877 |
| 2.0802 |
2.3233 |
1.0854 |
| H4 |
1.0440 |
2.0802 |
2.0802 |
| 2.9023 |
2.9023 |
| H5 |
2.4448 |
1.0854 |
2.3233 |
2.9023 |
| 3.2769 |
| H6 |
2.4448 |
2.3233 |
1.0854 |
2.9023 |
3.2769 |
|
Maximum atom distance is 3.2769Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.107 |
|
N1 |
C3 |
C2 |
65.107 |
|
C2 |
N1 |
C3 |
49.787 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.784 |
|
N1 |
C3 |
H6 |
137.784 |
|
C2 |
N1 |
H4 |
106.326 |
|
C2 |
C3 |
H6 |
156.393 |
|
C3 |
N1 |
H4 |
106.326 |
|
C3 |
C2 |
H5 |
156.393 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.