|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHNCH2 (2H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N
CCD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8636 |
-0.1663 |
0.0000 |
|
0.5831 |
0.6584 |
0.0000 |
| C2 |
0.0000 |
0.7420 |
0.0000 |
|
0.4524 |
-0.5881 |
0.0000 |
| C3 |
0.6551 |
-0.5324 |
0.0000 |
|
-0.8439 |
0.0226 |
0.0000 |
| H4 |
0.0420 |
1.8198 |
0.0000 |
|
1.0762 |
-1.4681 |
0.0000 |
| H5 |
1.0360 |
-0.9563 |
0.9195 |
|
-1.4042 |
0.1263 |
0.9195 |
| H6 |
1.0360 |
-0.9563 |
-0.9195 |
|
-1.4042 |
0.1263 |
-0.9195 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2533 |
1.5622 |
2.1829 |
2.2534 |
2.2534 |
| C2 |
1.2533 |
|
1.4329 |
1.0787 |
2.1915 |
2.1915 |
| C3 |
1.5622 |
1.4329 |
| 2.4308 |
1.0818 |
1.0818 |
| H4 |
2.1829 |
1.0787 |
2.4308 |
| 3.0887 |
3.0887 |
| H5 |
2.2534 |
2.1915 |
1.0818 |
3.0887 |
| 1.8391 |
| H6 |
2.2534 |
2.1915 |
1.0818 |
3.0887 |
1.8391 |
|
Maximum atom distance is 3.0887Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.759 |
|
N1 |
C3 |
C2 |
49.241 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.241 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.680 |
|
N1 |
C3 |
H5 |
115.728 |
|
N1 |
C3 |
H6 |
115.728 |
|
C2 |
C3 |
H5 |
120.625 |
|
C2 |
C3 |
H6 |
120.625 |
|
C3 |
C2 |
H4 |
150.561 |
|
H5 |
C3 |
H6 |
116.427 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.