|
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 CH2N2 (diazirine)
1A1 C2V
1910171554
InChI=1S/CH2N2/c1-2-3-1/h1H2 INChIKey=GKVDXUXIAHWQIK-UHFFFAOYSA-N
wB97X-D/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7968 |
|
0.7968 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.6115 |
-0.5353 |
|
-0.5353 |
0.6115 |
0.0000 |
| N3 |
0.0000 |
-0.6115 |
-0.5353 |
|
-0.5353 |
-0.6115 |
0.0000 |
| H4 |
0.9311 |
0.0000 |
1.3563 |
|
1.3563 |
0.0000 |
0.9311 |
| H5 |
-0.9311 |
0.0000 |
1.3563 |
|
1.3563 |
0.0000 |
-0.9311 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
| C1 |
|
1.4657 |
1.4657 |
1.0862 |
1.0862 |
| N2 |
1.4657 |
|
1.2230 |
2.1951 |
2.1951 |
| N3 |
1.4657 |
1.2230 |
| 2.1951 |
2.1951 |
| H4 |
1.0862 |
2.1951 |
2.1951 |
| 1.8621 |
| H5 |
1.0862 |
2.1951 |
2.1951 |
1.8621 |
|
Maximum atom distance is 2.1951Å
between atoms N2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
65.342 |
|
C1 |
N3 |
N2 |
65.342 |
|
N2 |
C1 |
N3 |
49.317 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
117.909 |
|
N2 |
C1 |
H5 |
117.909 |
|
N3 |
C1 |
H4 |
117.909 |
|
N3 |
C1 |
H5 |
117.909 |
|
H4 |
C1 |
H5 |
118.000 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.