|
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
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.9154 |
-0.1779 |
0.0000 |
|
0.6168 |
0.6995 |
0.0000 |
| C2 |
0.0000 |
0.7902 |
0.0000 |
|
0.4821 |
-0.6261 |
0.0000 |
| C3 |
0.7052 |
-0.5639 |
0.0000 |
|
-0.9028 |
0.0165 |
0.0000 |
| H4 |
0.0413 |
1.8824 |
0.0000 |
|
1.1157 |
-1.5167 |
0.0000 |
| H5 |
1.0677 |
-0.9975 |
0.9425 |
|
-1.4546 |
0.1390 |
0.9425 |
| H6 |
1.0677 |
-0.9975 |
-0.9425 |
|
-1.4546 |
0.1390 |
-0.9425 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.3324 |
1.6660 |
2.2716 |
2.3437 |
2.3437 |
| C2 |
1.3324 |
|
1.5268 |
1.0929 |
2.2857 |
2.2857 |
| C3 |
1.6660 |
1.5268 |
| 2.5348 |
1.0989 |
1.0989 |
| H4 |
2.2716 |
1.0929 |
2.5348 |
| 3.1993 |
3.1993 |
| H5 |
2.3437 |
2.2857 |
1.0989 |
3.1993 |
| 1.8849 |
| H6 |
2.3437 |
2.2857 |
1.0989 |
3.1993 |
1.8849 |
|
Maximum atom distance is 3.1993Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
70.907 |
|
N1 |
C3 |
C2 |
49.093 |
|
C2 |
N1 |
C3 |
60.000 |
|
C2 |
C3 |
N1 |
49.093 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H4 |
138.769 |
|
N1 |
C3 |
H5 |
114.349 |
|
N1 |
C3 |
H6 |
114.349 |
|
C2 |
C3 |
H5 |
120.153 |
|
C2 |
C3 |
H6 |
120.153 |
|
C3 |
C2 |
H4 |
150.324 |
|
H5 |
C3 |
H6 |
118.102 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.