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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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Geometry for CHNCH2 (2H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.8698 |
-0.1671 |
0.0000 |
|
-0.5834 |
-0.6664 |
0.0000 |
C2 |
0.0000 |
0.7468 |
0.0000 |
|
-0.4590 |
0.5891 |
0.0000 |
C3 |
0.6594 |
-0.5366 |
0.0000 |
|
0.8499 |
-0.0180 |
0.0000 |
H4 |
0.0396 |
1.8363 |
0.0000 |
|
-1.0973 |
1.4728 |
0.0000 |
H5 |
1.0462 |
-0.9638 |
0.9277 |
|
1.4177 |
-0.1173 |
0.9277 |
H6 |
1.0462 |
-0.9638 |
-0.9277 |
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1.4177 |
-0.1173 |
-0.9277 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N1 |
|
1.2616 |
1.5732 |
2.2001 |
2.2730 |
2.2730 |
C2 |
1.2616 |
|
1.4429 |
1.0902 |
2.2094 |
2.2094 |
C3 |
1.5732 |
1.4429 |
| 2.4525 |
1.0921 |
1.0921 |
H4 |
2.2001 |
1.0902 |
2.4525 |
| 3.1168 |
3.1168 |
H5 |
2.2730 |
2.2094 |
1.0921 |
3.1168 |
| 1.8554 |
H6 |
2.2730 |
2.2094 |
1.0921 |
3.1168 |
1.8554 |
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Maximum atom distance is 3.1168Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
70.777 |
|
N1 |
C3 |
C2 |
49.223 |
C2 |
N1 |
C3 |
60.000 |
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C2 |
C3 |
N1 |
49.223 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H4 |
138.498 |
|
N1 |
C3 |
H5 |
115.859 |
N1 |
C3 |
H6 |
115.859 |
|
C2 |
C3 |
H5 |
120.653 |
C2 |
C3 |
H6 |
120.653 |
|
C3 |
C2 |
H4 |
150.725 |
H5 |
C3 |
H6 |
116.296 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.