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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 CH2NN (diazomethane)
1A1 C2V
1910171554
InChI=1S/CH2N2/c1-3-2/h1H2 INChIKey=YXHKONLOYHBTNS-UHFFFAOYSA-N
B1B95/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.1374 |
|
-1.1374 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
0.1515 |
|
0.1515 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
0.0000 |
1.2933 |
|
1.2933 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.9522 |
-1.6443 |
|
-1.6443 |
0.9522 |
0.0000 |
| H5 |
0.0000 |
-0.9522 |
-1.6443 |
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-1.6443 |
-0.9522 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
| C1 |
|
1.2889 |
2.4307 |
1.0787 |
1.0787 |
| N2 |
1.2889 |
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1.1418 |
2.0326 |
2.0326 |
| N3 |
2.4307 |
1.1418 |
| 3.0880 |
3.0880 |
| H4 |
1.0787 |
2.0326 |
3.0880 |
| 1.9045 |
| H5 |
1.0787 |
2.0326 |
3.0880 |
1.9045 |
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Maximum atom distance is 3.0880Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
N3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
118.025 |
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N2 |
C1 |
H5 |
118.025 |
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H4 |
C1 |
H5 |
123.951 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.