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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
TPSSh/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8648 |
-0.1658 |
0.0000 |
|
0.5837 |
0.6593 |
0.0000 |
| C2 |
0.0000 |
0.7426 |
0.0000 |
|
0.4534 |
-0.5882 |
0.0000 |
| C3 |
0.6560 |
-0.5334 |
0.0000 |
|
-0.8452 |
0.0220 |
0.0000 |
| H4 |
0.0400 |
1.8243 |
0.0000 |
|
1.0820 |
-1.4693 |
0.0000 |
| H5 |
1.0387 |
-0.9593 |
0.9213 |
|
-1.4084 |
0.1257 |
0.9213 |
| H6 |
1.0387 |
-0.9593 |
-0.9213 |
|
-1.4084 |
0.1257 |
-0.9213 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2542 |
1.5645 |
2.1861 |
2.2587 |
2.2587 |
| C2 |
1.2542 |
|
1.4348 |
1.0824 |
2.1965 |
2.1965 |
| C3 |
1.5645 |
1.4348 |
| 2.4368 |
1.0848 |
1.0848 |
| H4 |
2.1861 |
1.0824 |
2.4368 |
| 3.0976 |
3.0976 |
| H5 |
2.2587 |
2.1965 |
1.0848 |
3.0976 |
| 1.8426 |
| H6 |
2.2587 |
2.1965 |
1.0848 |
3.0976 |
1.8426 |
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Maximum atom distance is 3.0976Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.796 |
|
N1 |
C3 |
C2 |
49.204 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.204 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.529 |
|
N1 |
C3 |
H5 |
115.800 |
|
N1 |
C3 |
H6 |
115.800 |
|
C2 |
C3 |
H5 |
120.698 |
|
C2 |
C3 |
H6 |
120.698 |
|
C3 |
C2 |
H4 |
150.675 |
|
H5 |
C3 |
H6 |
116.274 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.