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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0354 |
0.9437 |
0.0000 |
|
0.0025 |
-0.0353 |
0.9437 |
| C2 |
-0.0354 |
-0.5015 |
0.6505 |
|
0.6514 |
0.0102 |
-0.5015 |
| C3 |
-0.0354 |
-0.5015 |
-0.6505 |
|
-0.6464 |
-0.0808 |
-0.5015 |
| H4 |
0.9529 |
1.2793 |
0.0000 |
|
-0.0667 |
0.9506 |
1.2793 |
| H5 |
-0.1405 |
-0.9338 |
1.6307 |
|
1.6365 |
-0.0261 |
-0.9338 |
| H6 |
-0.1405 |
-0.9338 |
-1.6307 |
|
-1.6169 |
-0.2543 |
-0.9338 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5849 |
1.5849 |
1.0437 |
2.4891 |
2.4891 |
| C2 |
1.5849 |
|
1.3010 |
2.1380 |
1.0765 |
2.3242 |
| C3 |
1.5849 |
1.3010 |
| 2.1380 |
2.3242 |
1.0765 |
| H4 |
1.0437 |
2.1380 |
2.1380 |
| 2.9585 |
2.9585 |
| H5 |
2.4891 |
1.0765 |
2.3242 |
2.9585 |
| 3.2614 |
| H6 |
2.4891 |
2.3242 |
1.0765 |
2.9585 |
3.2614 |
|
Maximum atom distance is 3.2614Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.767 |
|
N1 |
C3 |
C2 |
65.767 |
|
C2 |
N1 |
C3 |
48.465 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.730 |
|
N1 |
C3 |
H6 |
137.730 |
|
C2 |
N1 |
H4 |
107.049 |
|
C2 |
C3 |
H6 |
155.585 |
|
C3 |
N1 |
H4 |
107.049 |
|
C3 |
C2 |
H5 |
155.585 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.