|
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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8522 |
-0.1557 |
0.0000 |
|
0.5792 |
0.6442 |
0.0000 |
| C2 |
0.0000 |
0.7273 |
0.0000 |
|
0.4446 |
-0.5756 |
0.0000 |
| C3 |
0.6423 |
-0.5278 |
0.0000 |
|
-0.8309 |
0.0251 |
0.0000 |
| H4 |
0.0534 |
1.7979 |
0.0000 |
|
1.0569 |
-1.4554 |
0.0000 |
| H5 |
1.0292 |
-0.9523 |
0.9094 |
|
-1.3966 |
0.1244 |
0.9094 |
| H6 |
1.0292 |
-0.9523 |
-0.9094 |
|
-1.3966 |
0.1244 |
-0.9094 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2272 |
1.5401 |
2.1533 |
2.2363 |
2.2363 |
| C2 |
1.2272 |
|
1.4099 |
1.0719 |
2.1696 |
2.1696 |
| C3 |
1.5401 |
1.4099 |
| 2.3991 |
1.0756 |
1.0756 |
| H4 |
2.1533 |
1.0719 |
2.3991 |
| 3.0565 |
3.0565 |
| H5 |
2.2363 |
2.1696 |
1.0756 |
3.0565 |
| 1.8187 |
| H6 |
2.2363 |
2.1696 |
1.0756 |
3.0565 |
1.8187 |
|
Maximum atom distance is 3.0565Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
71.081 |
|
N1 |
C3 |
C2 |
48.919 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
48.919 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.873 |
|
N1 |
C3 |
H5 |
116.387 |
|
N1 |
C3 |
H6 |
116.387 |
|
C2 |
C3 |
H5 |
121.011 |
|
C2 |
C3 |
H6 |
121.011 |
|
C3 |
C2 |
H4 |
150.046 |
|
H5 |
C3 |
H6 |
115.448 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.