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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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Geometry for CH2N2 (diazirine)
1A1 C2V
1910171554
InChI=1S/CH2N2/c1-2-3-1/h1H2 INChIKey=GKVDXUXIAHWQIK-UHFFFAOYSA-N
MP2=FULL/6-31+G**
Point group is C2v
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.8057 |
|
0.8057 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.6276 |
-0.5376 |
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-0.5376 |
0.6276 |
0.0000 |
N3 |
0.0000 |
-0.6276 |
-0.5376 |
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-0.5376 |
-0.6276 |
0.0000 |
H4 |
0.9315 |
0.0000 |
1.3462 |
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1.3462 |
0.0000 |
0.9315 |
H5 |
-0.9315 |
0.0000 |
1.3462 |
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1.3462 |
0.0000 |
-0.9315 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 |
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1.4827 |
1.4827 |
1.0769 |
1.0769 |
N2 |
1.4827 |
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1.2553 |
2.1932 |
2.1932 |
N3 |
1.4827 |
1.2553 |
| 2.1932 |
2.1932 |
H4 |
1.0769 |
2.1932 |
2.1932 |
| 1.8629 |
H5 |
1.0769 |
2.1932 |
2.1932 |
1.8629 |
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Maximum atom distance is 2.1932Å
between atoms N2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
N3 |
64.957 |
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C1 |
N3 |
N2 |
64.957 |
N2 |
C1 |
N3 |
50.087 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
117.045 |
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N2 |
C1 |
H5 |
117.045 |
N3 |
C1 |
H4 |
117.045 |
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N3 |
C1 |
H5 |
117.045 |
H4 |
C1 |
H5 |
119.752 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.