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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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Geometry for CHNHCH (1H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1-3H INChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N
HF/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0345 |
0.9052 |
0.0000 |
|
0.9006 |
0.0000 |
-0.0970 |
C2 |
-0.0345 |
-0.4843 |
0.6341 |
|
-0.4855 |
0.6341 |
-0.0009 |
C3 |
-0.0345 |
-0.4843 |
-0.6341 |
|
-0.4855 |
-0.6341 |
-0.0009 |
H4 |
0.8971 |
1.2941 |
0.0000 |
|
1.3530 |
0.0000 |
0.8055 |
H5 |
-0.1210 |
-0.9092 |
1.5993 |
|
-0.9154 |
1.5993 |
-0.0578 |
H6 |
-0.1210 |
-0.9092 |
-1.5993 |
|
-0.9154 |
-1.5993 |
-0.0578 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N1 |
|
1.5273 |
1.5273 |
1.0095 |
2.4202 |
2.4202 |
C2 |
1.5273 |
|
1.2682 |
2.1054 |
1.0582 |
2.2751 |
C3 |
1.5273 |
1.2682 |
| 2.1054 |
2.2751 |
1.0582 |
H4 |
1.0095 |
2.1054 |
2.1054 |
| 2.9067 |
2.9067 |
H5 |
2.4202 |
1.0582 |
2.2751 |
2.9067 |
| 3.1987 |
H6 |
2.4202 |
2.2751 |
1.0582 |
2.9067 |
3.1987 |
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Maximum atom distance is 3.1987Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
65.471 |
|
N1 |
C3 |
C2 |
65.471 |
C2 |
N1 |
C3 |
49.058 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
138.074 |
|
N1 |
C3 |
H6 |
138.074 |
C2 |
N1 |
H4 |
110.517 |
|
C2 |
C3 |
H6 |
155.808 |
C3 |
N1 |
H4 |
110.517 |
|
C3 |
C2 |
H5 |
155.808 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.