|
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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.8634 |
-0.1684 |
0.0000 |
|
-0.5764 |
-0.6646 |
0.0000 |
| C2 |
0.0000 |
0.7430 |
0.0000 |
|
-0.4578 |
0.5852 |
0.0000 |
| C3 |
0.6529 |
-0.5311 |
0.0000 |
|
0.8415 |
-0.0160 |
0.0000 |
| H4 |
0.0395 |
1.8264 |
0.0000 |
|
-1.0941 |
1.4629 |
0.0000 |
| H5 |
1.0434 |
-0.9597 |
0.9214 |
|
1.4131 |
-0.1131 |
0.9214 |
| H6 |
1.0434 |
-0.9597 |
-0.9214 |
|
1.4131 |
-0.1131 |
-0.9214 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.2554 |
1.5591 |
2.1896 |
2.2607 |
2.2607 |
| C2 |
1.2554 |
|
1.4317 |
1.0841 |
2.1992 |
2.1992 |
| C3 |
1.5591 |
1.4317 |
| 2.4360 |
1.0886 |
1.0886 |
| H4 |
2.1896 |
1.0841 |
2.4360 |
| 3.1014 |
3.1014 |
| H5 |
2.2607 |
2.1992 |
1.0886 |
3.1014 |
| 1.8427 |
| H6 |
2.2607 |
2.1992 |
1.0886 |
3.1014 |
1.8427 |
|
Maximum atom distance is 3.1014Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.586 |
|
N1 |
C3 |
C2 |
49.414 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.414 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.635 |
|
N1 |
C3 |
H5 |
116.131 |
|
N1 |
C3 |
H6 |
116.131 |
|
C2 |
C3 |
H5 |
120.927 |
|
C2 |
C3 |
H6 |
120.927 |
|
C3 |
C2 |
H4 |
150.779 |
|
H5 |
C3 |
H6 |
115.640 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.