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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
B1B95/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8580 |
-0.1668 |
0.0000 |
|
0.5767 |
0.6568 |
0.0000 |
| C2 |
0.0000 |
0.7376 |
0.0000 |
|
0.4512 |
-0.5834 |
0.0000 |
| C3 |
0.6492 |
-0.5285 |
0.0000 |
|
-0.8369 |
0.0208 |
0.0000 |
| H4 |
0.0387 |
1.8159 |
0.0000 |
|
1.0803 |
-1.4601 |
0.0000 |
| H5 |
1.0360 |
-0.9516 |
0.9172 |
|
-1.4017 |
0.1189 |
0.9172 |
| H6 |
1.0360 |
-0.9516 |
-0.9172 |
|
-1.4017 |
0.1189 |
-0.9172 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2466 |
1.5500 |
2.1760 |
2.2460 |
2.2460 |
| C2 |
1.2466 |
|
1.4228 |
1.0790 |
2.1836 |
2.1836 |
| C3 |
1.5500 |
1.4228 |
| 2.4226 |
1.0816 |
1.0816 |
| H4 |
2.1760 |
1.0790 |
2.4226 |
| 3.0814 |
3.0814 |
| H5 |
2.2460 |
2.1836 |
1.0816 |
3.0814 |
| 1.8344 |
| H6 |
2.2460 |
2.1836 |
1.0816 |
3.0814 |
1.8344 |
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Maximum atom distance is 3.0814Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.644 |
|
N1 |
C3 |
C2 |
49.356 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.356 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.561 |
|
N1 |
C3 |
H5 |
116.042 |
|
N1 |
C3 |
H6 |
116.042 |
|
C2 |
C3 |
H5 |
120.749 |
|
C2 |
C3 |
H6 |
120.749 |
|
C3 |
C2 |
H4 |
150.795 |
|
H5 |
C3 |
H6 |
115.986 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.