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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0359 |
0.8940 |
0.0000 |
|
0.0023 |
-0.0358 |
0.8940 |
| C2 |
-0.0359 |
-0.4744 |
0.6354 |
|
0.6364 |
0.0051 |
-0.4744 |
| C3 |
-0.0359 |
-0.4744 |
-0.6354 |
|
-0.6318 |
-0.0767 |
-0.4744 |
| H4 |
0.9341 |
1.2219 |
0.0000 |
|
-0.0602 |
0.9322 |
1.2219 |
| H5 |
-0.1263 |
-0.8934 |
1.6189 |
|
1.6237 |
-0.0218 |
-0.8934 |
| H6 |
-0.1263 |
-0.8934 |
-1.6189 |
|
-1.6074 |
-0.2303 |
-0.8934 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5088 |
1.5088 |
1.0239 |
2.4133 |
2.4133 |
| C2 |
1.5088 |
|
1.2708 |
2.0548 |
1.0729 |
2.2947 |
| C3 |
1.5088 |
1.2708 |
| 2.0548 |
2.2947 |
1.0729 |
| H4 |
1.0239 |
2.0548 |
2.0548 |
| 2.8670 |
2.8670 |
| H5 |
2.4133 |
1.0729 |
2.2947 |
2.8670 |
| 3.2378 |
| H6 |
2.4133 |
2.2947 |
1.0729 |
2.8670 |
3.2378 |
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Maximum atom distance is 3.2378Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.094 |
|
N1 |
C3 |
C2 |
65.094 |
|
C2 |
N1 |
C3 |
49.812 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.753 |
|
N1 |
C3 |
H6 |
137.753 |
|
C2 |
N1 |
H4 |
106.883 |
|
C2 |
C3 |
H6 |
156.454 |
|
C3 |
N1 |
H4 |
106.883 |
|
C3 |
C2 |
H5 |
156.454 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.