|
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 CHNCH2 (2H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N
B3LYP/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.8701 |
-0.1643 |
0.0000 |
|
0.5966 |
0.6543 |
0.0000 |
C2 |
0.0000 |
0.7458 |
0.0000 |
|
0.4483 |
-0.5960 |
0.0000 |
C3 |
0.6597 |
-0.5376 |
0.0000 |
|
-0.8504 |
0.0331 |
0.0000 |
H4 |
0.0418 |
1.8350 |
0.0000 |
|
1.0696 |
-1.4916 |
0.0000 |
H5 |
1.0454 |
-0.9669 |
0.9274 |
|
-1.4166 |
0.1444 |
0.9274 |
H6 |
1.0454 |
-0.9669 |
-0.9274 |
|
-1.4166 |
0.1444 |
-0.9274 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N1 |
|
1.2591 |
1.5747 |
2.1974 |
2.2745 |
2.2745 |
C2 |
1.2591 |
|
1.4430 |
1.0900 |
2.2105 |
2.2105 |
C3 |
1.5747 |
1.4430 |
| 2.4518 |
1.0922 |
1.0922 |
H4 |
2.1974 |
1.0900 |
2.4518 |
| 3.1173 |
3.1173 |
H5 |
2.2745 |
2.2105 |
1.0922 |
3.1173 |
| 1.8547 |
H6 |
2.2745 |
2.2105 |
1.0922 |
3.1173 |
1.8547 |
|
Maximum atom distance is 3.1173Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
70.920 |
|
N1 |
C3 |
C2 |
49.080 |
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.080 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H4 |
138.481 |
|
N1 |
C3 |
H5 |
115.861 |
N1 |
C3 |
H6 |
115.861 |
|
C2 |
C3 |
H5 |
120.728 |
C2 |
C3 |
H6 |
120.728 |
|
C3 |
C2 |
H4 |
150.599 |
H5 |
C3 |
H6 |
116.214 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.