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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=FULLultrafine/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8661 |
-0.1643 |
0.0000 |
|
0.5869 |
0.6578 |
0.0000 |
| C2 |
0.0000 |
0.7431 |
0.0000 |
|
0.4525 |
-0.5894 |
0.0000 |
| C3 |
0.6579 |
-0.5349 |
0.0000 |
|
-0.8475 |
0.0236 |
0.0000 |
| H4 |
0.0407 |
1.8216 |
0.0000 |
|
1.0770 |
-1.4697 |
0.0000 |
| H5 |
1.0373 |
-0.9602 |
0.9197 |
|
-1.4075 |
0.1299 |
0.9197 |
| H6 |
1.0373 |
-0.9602 |
-0.9197 |
|
-1.4075 |
0.1299 |
-0.9197 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2544 |
1.5684 |
2.1832 |
2.2588 |
2.2588 |
| C2 |
1.2544 |
|
1.4373 |
1.0793 |
2.1961 |
2.1961 |
| C3 |
1.5684 |
1.4373 |
| 2.4359 |
1.0820 |
1.0820 |
| H4 |
2.1832 |
1.0793 |
2.4359 |
| 3.0947 |
3.0947 |
| H5 |
2.2588 |
2.1961 |
1.0820 |
3.0947 |
| 1.8394 |
| H6 |
2.2588 |
2.1961 |
1.0820 |
3.0947 |
1.8394 |
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Maximum atom distance is 3.0947Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.905 |
|
N1 |
C3 |
C2 |
49.095 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.095 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.496 |
|
N1 |
C3 |
H5 |
115.698 |
|
N1 |
C3 |
H6 |
115.698 |
|
C2 |
C3 |
H5 |
120.663 |
|
C2 |
C3 |
H6 |
120.663 |
|
C3 |
C2 |
H4 |
150.600 |
|
H5 |
C3 |
H6 |
116.425 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.