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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 CHNHCH (1H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1-3H INChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N
B3LYP/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0359 |
0.8984 |
0.0000 |
|
0.8937 |
0.0000 |
-0.0993 |
| C2 |
-0.0359 |
-0.4777 |
0.6344 |
|
-0.4791 |
0.6344 |
-0.0020 |
| C3 |
-0.0359 |
-0.4777 |
-0.6344 |
|
-0.4791 |
-0.6344 |
-0.0020 |
| H4 |
0.9278 |
1.2437 |
0.0000 |
|
1.3061 |
0.0000 |
0.8376 |
| H5 |
-0.1232 |
-0.9000 |
1.6155 |
|
-0.9064 |
1.6155 |
-0.0592 |
| H6 |
-0.1232 |
-0.9000 |
-1.6155 |
|
-0.9064 |
-1.6155 |
-0.0592 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5153 |
1.5153 |
1.0236 |
2.4190 |
2.4190 |
| C2 |
1.5153 |
|
1.2687 |
2.0722 |
1.0717 |
2.2908 |
| C3 |
1.5153 |
1.2687 |
| 2.0722 |
2.2908 |
1.0717 |
| H4 |
1.0236 |
2.0722 |
2.0722 |
| 2.8826 |
2.8826 |
| H5 |
2.4190 |
1.0717 |
2.2908 |
2.8826 |
| 3.2310 |
| H6 |
2.4190 |
2.2908 |
1.0717 |
2.8826 |
3.2310 |
|
Maximum atom distance is 3.2310Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.252 |
|
N1 |
C3 |
C2 |
65.252 |
|
C2 |
N1 |
C3 |
49.495 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.822 |
|
N1 |
C3 |
H6 |
137.822 |
|
C2 |
N1 |
H4 |
107.835 |
|
C2 |
C3 |
H6 |
156.276 |
|
C3 |
N1 |
H4 |
107.835 |
|
C3 |
C2 |
H5 |
156.276 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.