|
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 CHNHCH (1H-Azirine)
1A' CS
1910171554
InChI=1S/C2H3N/c1-2-3-1/h1-3H INChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N
CCSD=FULL/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-0.0360 |
0.9061 |
0.0000 |
|
0.9013 |
0.0000 |
-0.1001 |
C2 |
-0.0360 |
-0.4803 |
0.6474 |
|
-0.4817 |
0.6474 |
-0.0019 |
C3 |
-0.0360 |
-0.4803 |
-0.6474 |
|
-0.4817 |
-0.6474 |
-0.0019 |
H4 |
0.9405 |
1.2363 |
0.0000 |
|
1.2998 |
0.0000 |
0.8505 |
H5 |
-0.1286 |
-0.9074 |
1.6388 |
|
-0.9142 |
1.6388 |
-0.0640 |
H6 |
-0.1286 |
-0.9074 |
-1.6388 |
|
-0.9142 |
-1.6388 |
-0.0640 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
N1 |
|
1.5301 |
1.5301 |
1.0308 |
2.4460 |
2.4460 |
C2 |
1.5301 |
|
1.2948 |
2.0784 |
1.0834 |
2.3276 |
C3 |
1.5301 |
1.2948 |
| 2.0784 |
2.3276 |
1.0834 |
H4 |
1.0308 |
2.0784 |
2.0784 |
| 2.9024 |
2.9024 |
H5 |
2.4460 |
1.0834 |
2.3276 |
2.9024 |
| 3.2775 |
H6 |
2.4460 |
2.3276 |
1.0834 |
2.9024 |
3.2775 |
|
Maximum atom distance is 3.2775Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
64.969 |
|
N1 |
C3 |
C2 |
64.969 |
C2 |
N1 |
C3 |
50.062 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H5 |
138.099 |
|
N1 |
C3 |
H6 |
138.099 |
C2 |
N1 |
H4 |
106.876 |
|
C2 |
C3 |
H6 |
156.214 |
C3 |
N1 |
H4 |
106.876 |
|
C3 |
C2 |
H5 |
156.214 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.