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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
B2PLYP=FULLultrafine/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0456 |
0.9391 |
0.0000 |
|
0.9342 |
0.0000 |
-0.1059 |
| C2 |
-0.0456 |
-0.4877 |
0.6503 |
|
-0.4896 |
0.6503 |
-0.0141 |
| C3 |
-0.0456 |
-0.4877 |
-0.6503 |
|
-0.4896 |
-0.6503 |
-0.0141 |
| H4 |
1.0074 |
1.2086 |
0.0000 |
|
1.2709 |
0.0000 |
0.9276 |
| H5 |
-0.0709 |
-0.9651 |
1.6313 |
|
-0.9677 |
1.6313 |
-0.0086 |
| H6 |
-0.0709 |
-0.9651 |
-1.6313 |
|
-0.9677 |
-1.6313 |
-0.0086 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5680 |
1.5680 |
1.0869 |
2.5075 |
2.5075 |
| C2 |
1.5680 |
|
1.3007 |
2.0997 |
1.0913 |
2.3312 |
| C3 |
1.5680 |
1.3007 |
| 2.0997 |
2.3312 |
1.0913 |
| H4 |
1.0869 |
2.0997 |
2.0997 |
| 2.9238 |
2.9238 |
| H5 |
2.5075 |
1.0913 |
2.3312 |
2.9238 |
| 3.2626 |
| H6 |
2.5075 |
2.3312 |
1.0913 |
2.9238 |
3.2626 |
|
Maximum atom distance is 3.2626Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.496 |
|
N1 |
C3 |
C2 |
65.496 |
|
C2 |
N1 |
C3 |
49.007 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
140.437 |
|
N1 |
C3 |
H6 |
140.437 |
|
C2 |
N1 |
H4 |
103.037 |
|
C2 |
C3 |
H6 |
154.017 |
|
C3 |
N1 |
H4 |
103.037 |
|
C3 |
C2 |
H5 |
154.017 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.