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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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Geometry for CHNCH2 (2H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N
MP4=FULL/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.9105 |
-0.1507 |
0.0000 |
|
-0.6368 |
-0.6679 |
0.0000 |
C2 |
0.0000 |
0.7709 |
0.0000 |
|
-0.4636 |
0.6159 |
0.0000 |
C3 |
0.6989 |
-0.5715 |
0.0000 |
|
0.9021 |
-0.0363 |
0.0000 |
H4 |
0.0717 |
1.8488 |
0.0000 |
|
-1.0545 |
1.5203 |
0.0000 |
H5 |
1.0540 |
-0.9954 |
0.9328 |
|
1.4407 |
-0.1614 |
0.9328 |
H6 |
1.0540 |
-0.9954 |
-0.9328 |
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1.4407 |
-0.1614 |
-0.9328 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N1 |
|
1.2955 |
1.6635 |
2.2277 |
2.3329 |
2.3329 |
C2 |
1.2955 |
|
1.5134 |
1.0803 |
2.2585 |
2.2585 |
C3 |
1.6635 |
1.5134 |
| 2.5002 |
1.0843 |
1.0843 |
H4 |
2.2277 |
1.0803 |
2.5002 |
| 3.1503 |
3.1503 |
H5 |
2.3329 |
2.2585 |
1.0843 |
3.1503 |
| 1.8655 |
H6 |
2.3329 |
2.2585 |
1.0843 |
3.1503 |
1.8655 |
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Maximum atom distance is 3.1503Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
72.158 |
|
N1 |
C3 |
C2 |
47.842 |
C2 |
N1 |
C3 |
60.000 |
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C2 |
C3 |
N1 |
47.842 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H4 |
139.154 |
|
N1 |
C3 |
H5 |
114.560 |
N1 |
C3 |
H6 |
114.560 |
|
C2 |
C3 |
H5 |
119.864 |
C2 |
C3 |
H6 |
119.864 |
|
C3 |
C2 |
H4 |
148.688 |
H5 |
C3 |
H6 |
118.683 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.