|
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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0381 |
0.9021 |
0.0000 |
|
0.0027 |
-0.0380 |
0.9021 |
| C2 |
-0.0381 |
-0.4790 |
0.6361 |
|
0.6372 |
0.0064 |
-0.4790 |
| C3 |
-0.0381 |
-0.4790 |
-0.6361 |
|
-0.6319 |
-0.0824 |
-0.4790 |
| H4 |
0.9359 |
1.2313 |
0.0000 |
|
-0.0653 |
0.9336 |
1.2313 |
| H5 |
-0.1059 |
-0.8990 |
1.6212 |
|
1.6246 |
0.0074 |
-0.8990 |
| H6 |
-0.1059 |
-0.8990 |
-1.6212 |
|
-1.6098 |
-0.2188 |
-0.8990 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
| N1 |
|
1.5205 |
1.5205 |
1.0281 |
2.4242 |
2.4242 |
| C2 |
1.5205 |
|
1.2722 |
2.0684 |
1.0730 |
2.2970 |
| C3 |
1.5205 |
1.2722 |
| 2.0684 |
2.2970 |
1.0730 |
| H4 |
1.0281 |
2.0684 |
2.0684 |
| 2.8726 |
2.8726 |
| H5 |
2.4242 |
1.0730 |
2.2970 |
2.8726 |
| 3.2423 |
| H6 |
2.4242 |
2.2970 |
1.0730 |
2.8726 |
3.2423 |
|
Maximum atom distance is 3.2423Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
65.320 |
|
N1 |
C3 |
C2 |
65.320 |
|
C2 |
N1 |
C3 |
49.361 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
137.690 |
|
N1 |
C3 |
H6 |
137.690 |
|
C2 |
N1 |
H4 |
106.795 |
|
C2 |
C3 |
H6 |
156.410 |
|
C3 |
N1 |
H4 |
106.795 |
|
C3 |
C2 |
H5 |
156.410 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.