|
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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0355 |
0.9006 |
0.0000 |
|
0.0025 |
-0.0354 |
0.9006 |
| C2 |
-0.0355 |
-0.4784 |
0.6419 |
|
0.6428 |
0.0090 |
-0.4784 |
| C3 |
-0.0355 |
-0.4784 |
-0.6419 |
|
-0.6379 |
-0.0799 |
-0.4784 |
| H4 |
0.9418 |
1.2342 |
0.0000 |
|
-0.0652 |
0.9395 |
1.2342 |
| H5 |
-0.1333 |
-0.8991 |
1.6294 |
|
1.6347 |
-0.0202 |
-0.8991 |
| H6 |
-0.1333 |
-0.8991 |
-1.6294 |
|
-1.6162 |
-0.2459 |
-0.8991 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5211 |
1.5211 |
1.0327 |
2.4297 |
2.4297 |
| C2 |
1.5211 |
|
1.2838 |
2.0736 |
1.0779 |
2.3120 |
| C3 |
1.5211 |
1.2838 |
| 2.0736 |
2.3120 |
1.0779 |
| H4 |
1.0327 |
2.0736 |
2.0736 |
| 2.8917 |
2.8917 |
| H5 |
2.4297 |
1.0779 |
2.3120 |
2.8917 |
| 3.2588 |
| H6 |
2.4297 |
2.3120 |
1.0779 |
2.8917 |
3.2588 |
|
Maximum atom distance is 3.2588Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.039 |
|
N1 |
C3 |
C2 |
65.039 |
|
C2 |
N1 |
C3 |
49.922 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.776 |
|
N1 |
C3 |
H6 |
137.776 |
|
C2 |
N1 |
H4 |
107.026 |
|
C2 |
C3 |
H6 |
156.374 |
|
C3 |
N1 |
H4 |
107.026 |
|
C3 |
C2 |
H5 |
156.374 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.