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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
B2PLYP/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8710 |
-0.1697 |
0.0000 |
|
-0.5825 |
-0.6695 |
0.0000 |
| C2 |
0.0000 |
0.7494 |
0.0000 |
|
-0.4609 |
0.5909 |
0.0000 |
| C3 |
0.6605 |
-0.5363 |
0.0000 |
|
0.8507 |
-0.0167 |
0.0000 |
| H4 |
0.0404 |
1.8398 |
0.0000 |
|
-1.0997 |
1.4755 |
0.0000 |
| H5 |
1.0469 |
-0.9651 |
0.9295 |
|
1.4191 |
-0.1172 |
0.9295 |
| H6 |
1.0469 |
-0.9651 |
-0.9295 |
|
1.4191 |
-0.1172 |
-0.9295 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2662 |
1.5748 |
2.2065 |
2.2750 |
2.2750 |
| C2 |
1.2662 |
|
1.4454 |
1.0911 |
2.2135 |
2.2135 |
| C3 |
1.5748 |
1.4454 |
| 2.4557 |
1.0942 |
1.0942 |
| H4 |
2.2065 |
1.0911 |
2.4557 |
| 3.1217 |
3.1217 |
| H5 |
2.2750 |
2.2135 |
1.0942 |
3.1217 |
| 1.8591 |
| H6 |
2.2750 |
2.2135 |
1.0942 |
3.1217 |
1.8591 |
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Maximum atom distance is 3.1217Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.654 |
|
N1 |
C3 |
C2 |
49.346 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.346 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.657 |
|
N1 |
C3 |
H5 |
115.767 |
|
N1 |
C3 |
H6 |
115.767 |
|
C2 |
C3 |
H5 |
120.662 |
|
C2 |
C3 |
H6 |
120.662 |
|
C3 |
C2 |
H4 |
150.689 |
|
H5 |
C3 |
H6 |
116.320 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.