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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0384 |
0.9026 |
0.0000 |
|
0.0027 |
-0.0383 |
0.9026 |
| C2 |
-0.0384 |
-0.4791 |
0.6375 |
|
0.6387 |
0.0059 |
-0.4791 |
| C3 |
-0.0384 |
-0.4791 |
-0.6375 |
|
-0.6333 |
-0.0825 |
-0.4791 |
| H4 |
0.9403 |
1.2253 |
0.0000 |
|
-0.0652 |
0.9380 |
1.2253 |
| H5 |
-0.1051 |
-0.8971 |
1.6243 |
|
1.6277 |
0.0077 |
-0.8971 |
| H6 |
-0.1051 |
-0.8971 |
-1.6243 |
|
-1.6131 |
-0.2174 |
-0.8971 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5217 |
1.5217 |
1.0305 |
2.4253 |
2.4253 |
| C2 |
1.5217 |
|
1.2751 |
2.0662 |
1.0738 |
2.3011 |
| C3 |
1.5217 |
1.2751 |
| 2.0662 |
2.3011 |
1.0738 |
| H4 |
1.0305 |
2.0662 |
2.0662 |
| 2.8698 |
2.8698 |
| H5 |
2.4253 |
1.0738 |
2.3011 |
2.8698 |
| 3.2486 |
| H6 |
2.4253 |
2.3011 |
1.0738 |
2.8698 |
3.2486 |
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Maximum atom distance is 3.2486Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.230 |
|
N1 |
C3 |
C2 |
65.230 |
|
C2 |
N1 |
C3 |
49.540 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.609 |
|
N1 |
C3 |
H6 |
137.609 |
|
C2 |
N1 |
H4 |
106.518 |
|
C2 |
C3 |
H6 |
156.779 |
|
C3 |
N1 |
H4 |
106.518 |
|
C3 |
C2 |
H5 |
156.779 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.