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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
PBEPBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0399 |
0.9691 |
0.0000 |
|
0.0028 |
-0.0398 |
0.9691 |
| C2 |
-0.0399 |
-0.5082 |
0.6473 |
|
0.6485 |
0.0063 |
-0.5082 |
| C3 |
-0.0399 |
-0.5082 |
-0.6473 |
|
-0.6428 |
-0.0858 |
-0.5082 |
| H4 |
0.9954 |
1.2295 |
0.0000 |
|
-0.0708 |
0.9928 |
1.2295 |
| H5 |
-0.1189 |
-0.9573 |
1.6256 |
|
1.6300 |
-0.0030 |
-0.9573 |
| H6 |
-0.1189 |
-0.9573 |
-1.6256 |
|
-1.6130 |
-0.2343 |
-0.9573 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
| 1.6128 |
1.6128 |
1.0675 |
2.5219 |
2.5219 |
| C2 |
1.6128 |
|
1.2945 |
2.1237 |
1.0794 |
2.3182 |
| C3 |
1.6128 |
1.2945 |
| 2.1237 |
2.3182 |
1.0794 |
| H4 |
1.0675 |
2.1237 |
2.1237 |
| 2.9439 |
2.9439 |
| H5 |
2.5219 |
1.0794 |
2.3182 |
2.9439 |
| 3.2512 |
| H6 |
2.5219 |
2.3182 |
1.0794 |
2.9439 |
3.2512 |
|
Maximum atom distance is 3.2512Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
66.339 |
|
N1 |
C3 |
C2 |
66.339 |
|
C2 |
N1 |
C3 |
47.321 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
138.146 |
|
N1 |
C3 |
H6 |
138.146 |
|
C2 |
N1 |
H4 |
102.911 |
|
C2 |
C3 |
H6 |
155.009 |
|
C3 |
N1 |
H4 |
102.911 |
|
C3 |
C2 |
H5 |
155.009 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.