|
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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0360 |
0.8933 |
0.0000 |
|
0.8885 |
0.0000 |
-0.0999 |
| C2 |
-0.0360 |
-0.4743 |
0.6375 |
|
-0.4756 |
0.6375 |
-0.0020 |
| C3 |
-0.0360 |
-0.4743 |
-0.6375 |
|
-0.4756 |
-0.6375 |
-0.0020 |
| H4 |
0.9365 |
1.2256 |
0.0000 |
|
1.2896 |
0.0000 |
0.8463 |
| H5 |
-0.1260 |
-0.8940 |
1.6226 |
|
-0.9007 |
1.6226 |
-0.0616 |
| H6 |
-0.1260 |
-0.8940 |
-1.6226 |
|
-0.9007 |
-1.6226 |
-0.0616 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5089 |
1.5089 |
1.0277 |
2.4156 |
2.4156 |
| C2 |
1.5089 |
|
1.2750 |
2.0596 |
1.0745 |
2.3005 |
| C3 |
1.5089 |
1.2750 |
| 2.0596 |
2.3005 |
1.0745 |
| H4 |
1.0277 |
2.0596 |
2.0596 |
| 2.8730 |
2.8730 |
| H5 |
2.4156 |
1.0745 |
2.3005 |
2.8730 |
| 3.2452 |
| H6 |
2.4156 |
2.3005 |
1.0745 |
2.8730 |
3.2452 |
|
Maximum atom distance is 3.2452Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.008 |
|
N1 |
C3 |
C2 |
65.008 |
|
C2 |
N1 |
C3 |
49.985 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.847 |
|
N1 |
C3 |
H6 |
137.847 |
|
C2 |
N1 |
H4 |
107.041 |
|
C2 |
C3 |
H6 |
156.455 |
|
C3 |
N1 |
H4 |
107.041 |
|
C3 |
C2 |
H5 |
156.455 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.