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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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8680 |
-0.1655 |
0.0000 |
|
-0.5831 |
-0.6639 |
0.0000 |
| C2 |
0.0000 |
0.7448 |
0.0000 |
|
-0.4576 |
0.5876 |
0.0000 |
| C3 |
0.6583 |
-0.5358 |
0.0000 |
|
0.8485 |
-0.0183 |
0.0000 |
| H4 |
0.0406 |
1.8302 |
0.0000 |
|
-1.0924 |
1.4690 |
0.0000 |
| H5 |
1.0428 |
-0.9628 |
0.9239 |
|
1.4143 |
-0.1190 |
0.9239 |
| H6 |
1.0428 |
-0.9628 |
-0.9239 |
|
1.4143 |
-0.1190 |
-0.9239 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2578 |
1.5705 |
2.1928 |
2.2672 |
2.2672 |
| C2 |
1.2578 |
|
1.4398 |
1.0862 |
2.2038 |
2.2038 |
| C3 |
1.5705 |
1.4398 |
| 2.4453 |
1.0881 |
1.0881 |
| H4 |
2.1928 |
1.0862 |
2.4453 |
| 3.1078 |
3.1078 |
| H5 |
2.2672 |
2.2038 |
1.0881 |
3.1078 |
| 1.8479 |
| H6 |
2.2672 |
2.2038 |
1.0881 |
3.1078 |
1.8479 |
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Maximum atom distance is 3.1078Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.842 |
|
N1 |
C3 |
C2 |
49.158 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.158 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.508 |
|
N1 |
C3 |
H5 |
115.845 |
|
N1 |
C3 |
H6 |
115.845 |
|
C2 |
C3 |
H5 |
120.704 |
|
C2 |
C3 |
H6 |
120.704 |
|
C3 |
C2 |
H4 |
150.651 |
|
H5 |
C3 |
H6 |
116.244 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.