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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
B3PW91/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8856 |
-0.1973 |
0.0000 |
|
-0.5791 |
-0.6985 |
0.0000 |
| C2 |
0.0000 |
0.7737 |
0.0000 |
|
-0.4740 |
0.6115 |
0.0000 |
| C3 |
0.6627 |
-0.5368 |
0.0000 |
|
0.8526 |
-0.0183 |
0.0000 |
| H4 |
0.0635 |
1.8686 |
0.0000 |
|
-1.0946 |
1.5158 |
0.0000 |
| H5 |
1.0797 |
-0.9546 |
0.9289 |
|
1.4382 |
-0.0931 |
0.9289 |
| H6 |
1.0797 |
-0.9546 |
-0.9289 |
|
1.4382 |
-0.0931 |
-0.9289 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.3142 |
1.5851 |
2.2735 |
2.3019 |
2.3019 |
| C2 |
1.3142 |
|
1.4685 |
1.0968 |
2.2395 |
2.2395 |
| C3 |
1.5851 |
1.4685 |
| 2.4789 |
1.1006 |
1.1006 |
| H4 |
2.2735 |
1.0968 |
2.4789 |
| 3.1410 |
3.1410 |
| H5 |
2.3019 |
2.2395 |
1.1006 |
3.1410 |
| 1.8577 |
| H6 |
2.3019 |
2.2395 |
1.1006 |
3.1410 |
1.8577 |
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Maximum atom distance is 3.1410Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
69.192 |
|
N1 |
C3 |
C2 |
50.808 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
50.808 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
140.951 |
|
N1 |
C3 |
H5 |
116.834 |
|
N1 |
C3 |
H6 |
116.834 |
|
C2 |
C3 |
H5 |
120.649 |
|
C2 |
C3 |
H6 |
120.649 |
|
C3 |
C2 |
H4 |
149.857 |
|
H5 |
C3 |
H6 |
115.126 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.