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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
B3LYPultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0357 |
0.9028 |
0.0000 |
|
0.0025 |
-0.0356 |
0.9028 |
| C2 |
-0.0357 |
-0.4793 |
0.6406 |
|
0.6415 |
0.0094 |
-0.4793 |
| C3 |
-0.0357 |
-0.4793 |
-0.6406 |
|
-0.6365 |
-0.0806 |
-0.4793 |
| H4 |
0.9352 |
1.2450 |
0.0000 |
|
-0.0657 |
0.9329 |
1.2450 |
| H5 |
-0.1288 |
-0.9062 |
1.6289 |
|
1.6339 |
-0.0141 |
-0.9062 |
| H6 |
-0.1288 |
-0.9062 |
-1.6289 |
|
-1.6158 |
-0.2429 |
-0.9062 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5234 |
1.5234 |
1.0294 |
2.4361 |
2.4361 |
| C2 |
1.5234 |
|
1.2812 |
2.0800 |
1.0806 |
2.3112 |
| C3 |
1.5234 |
1.2812 |
| 2.0800 |
2.3112 |
1.0806 |
| H4 |
1.0294 |
2.0800 |
2.0800 |
| 2.9005 |
2.9005 |
| H5 |
2.4361 |
1.0806 |
2.3112 |
2.9005 |
| 3.2578 |
| H6 |
2.4361 |
2.3112 |
1.0806 |
2.9005 |
3.2578 |
|
Maximum atom distance is 3.2578Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.132 |
|
N1 |
C3 |
C2 |
65.132 |
|
C2 |
N1 |
C3 |
49.735 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.989 |
|
N1 |
C3 |
H6 |
137.989 |
|
C2 |
N1 |
H4 |
107.554 |
|
C2 |
C3 |
H6 |
156.151 |
|
C3 |
N1 |
H4 |
107.554 |
|
C3 |
C2 |
H5 |
156.151 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.