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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
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8669 |
-0.1788 |
0.0000 |
|
0.5786 |
0.6699 |
0.0000 |
| C2 |
0.0000 |
0.7523 |
0.0000 |
|
0.4583 |
-0.5966 |
0.0000 |
| C3 |
0.6585 |
-0.5298 |
0.0000 |
|
-0.8449 |
0.0190 |
0.0000 |
| H4 |
0.0363 |
1.8345 |
0.0000 |
|
1.0888 |
-1.4770 |
0.0000 |
| H5 |
1.0408 |
-0.9590 |
0.9216 |
|
-1.4096 |
0.1265 |
0.9216 |
| H6 |
1.0408 |
-0.9590 |
-0.9216 |
|
-1.4096 |
0.1265 |
-0.9216 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2722 |
1.5653 |
2.2067 |
2.2578 |
2.2578 |
| C2 |
1.2722 |
|
1.4413 |
1.0829 |
2.2048 |
2.2048 |
| C3 |
1.5653 |
1.4413 |
| 2.4448 |
1.0862 |
1.0862 |
| H4 |
2.2067 |
1.0829 |
2.4448 |
| 3.1084 |
3.1084 |
| H5 |
2.2578 |
2.2048 |
1.0862 |
3.1084 |
| 1.8431 |
| H6 |
2.2578 |
2.2048 |
1.0862 |
3.1084 |
1.8431 |
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Maximum atom distance is 3.1084Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
68.128 |
|
N1 |
C3 |
C2 |
49.331 |
|
C2 |
N1 |
C3 |
62.541 |
|
C2 |
C3 |
N1 |
49.331 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
139.930 |
|
N1 |
C3 |
H5 |
116.848 |
|
N1 |
C3 |
H6 |
116.848 |
|
C2 |
C3 |
H5 |
120.983 |
|
C2 |
C3 |
H6 |
120.983 |
|
C3 |
C2 |
H4 |
151.942 |
|
H5 |
C3 |
H6 |
115.031 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.