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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
CCSD(T)/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8794 |
-0.1716 |
0.0000 |
|
0.5930 |
0.6717 |
0.0000 |
| C2 |
0.0000 |
0.7571 |
0.0000 |
|
0.4611 |
-0.6005 |
0.0000 |
| C3 |
0.6690 |
-0.5416 |
0.0000 |
|
-0.8604 |
0.0221 |
0.0000 |
| H4 |
0.0400 |
1.8499 |
0.0000 |
|
1.0949 |
-1.4915 |
0.0000 |
| H5 |
1.0509 |
-0.9709 |
0.9338 |
|
-1.4249 |
0.1300 |
0.9338 |
| H6 |
1.0509 |
-0.9709 |
-0.9338 |
|
-1.4249 |
0.1300 |
-0.9338 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2790 |
1.5920 |
2.2207 |
2.2885 |
2.2885 |
| C2 |
1.2790 |
|
1.4609 |
1.0935 |
2.2277 |
2.2277 |
| C3 |
1.5920 |
1.4609 |
| 2.4728 |
1.0965 |
1.0965 |
| H4 |
2.2207 |
1.0935 |
2.4728 |
| 3.1386 |
3.1386 |
| H5 |
2.2885 |
2.2277 |
1.0965 |
3.1386 |
| 1.8676 |
| H6 |
2.2885 |
2.2277 |
1.0965 |
3.1386 |
1.8676 |
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Maximum atom distance is 3.1386Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.693 |
|
N1 |
C3 |
C2 |
49.307 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.307 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.658 |
|
N1 |
C3 |
H5 |
115.457 |
|
N1 |
C3 |
H6 |
115.457 |
|
C2 |
C3 |
H5 |
120.508 |
|
C2 |
C3 |
H6 |
120.508 |
|
C3 |
C2 |
H4 |
150.649 |
|
H5 |
C3 |
H6 |
116.781 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.