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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 CHNCH2 (2H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8659 |
-0.1596 |
0.0000 |
|
0.5894 |
0.6541 |
0.0000 |
| C2 |
0.0000 |
0.7401 |
0.0000 |
|
0.4509 |
-0.5869 |
0.0000 |
| C3 |
0.6565 |
-0.5364 |
0.0000 |
|
-0.8474 |
0.0254 |
0.0000 |
| H4 |
0.0435 |
1.8217 |
0.0000 |
|
1.0754 |
-1.4711 |
0.0000 |
| H5 |
1.0395 |
-0.9634 |
0.9204 |
|
-1.4113 |
0.1307 |
0.9204 |
| H6 |
1.0395 |
-0.9634 |
-0.9204 |
|
-1.4113 |
0.1307 |
-0.9204 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2487 |
1.5684 |
2.1800 |
2.2636 |
2.2636 |
| C2 |
1.2487 |
|
1.4355 |
1.0825 |
2.1977 |
2.1977 |
| C3 |
1.5684 |
1.4355 |
| 2.4366 |
1.0845 |
1.0845 |
| H4 |
2.1800 |
1.0825 |
2.4366 |
| 3.0978 |
3.0978 |
| H5 |
2.2636 |
2.1977 |
1.0845 |
3.0978 |
| 1.8407 |
| H6 |
2.2636 |
2.1977 |
1.0845 |
3.0978 |
1.8407 |
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Maximum atom distance is 3.0978Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
71.119 |
|
N1 |
C3 |
C2 |
48.881 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
48.881 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.397 |
|
N1 |
C3 |
H5 |
115.943 |
|
N1 |
C3 |
H6 |
115.943 |
|
C2 |
C3 |
H5 |
120.775 |
|
C2 |
C3 |
H6 |
120.775 |
|
C3 |
C2 |
H4 |
150.484 |
|
H5 |
C3 |
H6 |
116.133 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.