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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2N2 (diazirine)
1A1 C2V
1910171554
InChI=1S/CH2N2/c1-2-3-1/h1H2 INChIKey=GKVDXUXIAHWQIK-UHFFFAOYSA-N
CCD/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 |
0.8022 |
|
0.8022 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.6174 |
-0.5370 |
|
-0.5370 |
0.6174 |
0.0000 |
| N3 |
0.0000 |
-0.6174 |
-0.5370 |
|
-0.5370 |
-0.6174 |
0.0000 |
| H4 |
0.9283 |
0.0000 |
1.3521 |
|
1.3521 |
0.0000 |
0.9283 |
| H5 |
-0.9283 |
0.0000 |
1.3521 |
|
1.3521 |
0.0000 |
-0.9283 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
| C1 |
|
1.4747 |
1.4747 |
1.0789 |
1.0789 |
| N2 |
1.4747 |
|
1.2347 |
2.1935 |
2.1935 |
| N3 |
1.4747 |
1.2347 |
| 2.1935 |
2.1935 |
| H4 |
1.0789 |
2.1935 |
2.1935 |
| 1.8566 |
| H5 |
1.0789 |
2.1935 |
2.1935 |
1.8566 |
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Maximum atom distance is 2.1935Å
between atoms N2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
65.251 |
|
C1 |
N3 |
N2 |
65.251 |
|
N2 |
C1 |
N3 |
49.497 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
117.570 |
|
N2 |
C1 |
H5 |
117.570 |
|
N3 |
C1 |
H4 |
117.570 |
|
N3 |
C1 |
H5 |
117.570 |
|
H4 |
C1 |
H5 |
118.721 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.