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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHNHCH (1H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1-3H INChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N
mPW1PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0381 |
0.9487 |
0.0000 |
|
0.0027 |
-0.0380 |
0.9487 |
| C2 |
-0.0381 |
-0.4996 |
0.6410 |
|
0.6421 |
0.0078 |
-0.4996 |
| C3 |
-0.0381 |
-0.4996 |
-0.6410 |
|
-0.6367 |
-0.0838 |
-0.4996 |
| H4 |
0.9678 |
1.2367 |
0.0000 |
|
-0.0692 |
0.9654 |
1.2367 |
| H5 |
-0.1222 |
-0.9410 |
1.6111 |
|
1.6157 |
-0.0067 |
-0.9410 |
| H6 |
-0.1222 |
-0.9410 |
-1.6111 |
|
-1.5983 |
-0.2370 |
-0.9410 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5839 |
1.5839 |
1.0463 |
2.4848 |
2.4848 |
| C2 |
1.5839 |
|
1.2821 |
2.1065 |
1.0691 |
2.2966 |
| C3 |
1.5839 |
1.2821 |
| 2.1065 |
2.2966 |
1.0691 |
| H4 |
1.0463 |
2.1065 |
2.1065 |
| 2.9200 |
2.9200 |
| H5 |
2.4848 |
1.0691 |
2.2966 |
2.9200 |
| 3.2223 |
| H6 |
2.4848 |
2.2966 |
1.0691 |
2.9200 |
3.2223 |
|
Maximum atom distance is 3.2223Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
66.126 |
|
N1 |
C3 |
C2 |
66.126 |
|
C2 |
N1 |
C3 |
47.748 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
138.141 |
|
N1 |
C3 |
H6 |
138.141 |
|
C2 |
N1 |
H4 |
104.575 |
|
C2 |
C3 |
H6 |
155.147 |
|
C3 |
N1 |
H4 |
104.575 |
|
C3 |
C2 |
H5 |
155.147 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.