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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
B2PLYP=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8674 |
-0.1703 |
0.0000 |
|
0.5927 |
0.6558 |
0.0000 |
| C2 |
0.0000 |
0.7474 |
0.0000 |
|
0.4475 |
-0.5986 |
0.0000 |
| C3 |
0.6573 |
-0.5332 |
0.0000 |
|
-0.8457 |
0.0334 |
0.0000 |
| H4 |
0.0424 |
1.8276 |
0.0000 |
|
1.0604 |
-1.4891 |
0.0000 |
| H5 |
1.0427 |
-0.9602 |
0.9194 |
|
-1.4101 |
0.1446 |
0.9194 |
| H6 |
1.0427 |
-0.9602 |
-0.9194 |
|
-1.4101 |
0.1446 |
-0.9194 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2628 |
1.5673 |
2.1954 |
2.2622 |
2.2622 |
| C2 |
1.2628 |
|
1.4394 |
1.0811 |
2.2018 |
2.2018 |
| C3 |
1.5673 |
1.4394 |
| 2.4396 |
1.0845 |
1.0845 |
| H4 |
2.1954 |
1.0811 |
2.4396 |
| 3.1012 |
3.1012 |
| H5 |
2.2622 |
2.2018 |
1.0845 |
3.1012 |
| 1.8387 |
| H6 |
2.2622 |
2.2018 |
1.0845 |
3.1012 |
1.8387 |
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Maximum atom distance is 3.1012Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.558 |
|
N1 |
C3 |
C2 |
49.442 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.442 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.864 |
|
N1 |
C3 |
H5 |
115.905 |
|
N1 |
C3 |
H6 |
115.905 |
|
C2 |
C3 |
H5 |
120.834 |
|
C2 |
C3 |
H6 |
120.834 |
|
C3 |
C2 |
H4 |
150.578 |
|
H5 |
C3 |
H6 |
115.936 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.