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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 HNCNH (diiminomethane)
1A C2
1910171554
InChI=1S/CH2N2/c2-1-3/h2-3H INChIKey=VPKDCDLSJZCGKE-UHFFFAOYSA-N
MP4/TZVP
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.0309 |
|
0.0308 |
0.0014 |
0.0000 |
N2 |
0.0000 |
1.2293 |
-0.0860 |
|
-0.0859 |
-0.0040 |
1.2293 |
N3 |
0.0000 |
-1.2293 |
-0.0860 |
|
-0.0859 |
-0.0040 |
-1.2293 |
H4 |
0.6308 |
1.7538 |
0.5096 |
|
0.4796 |
0.6539 |
1.7538 |
H5 |
-0.6308 |
-1.7538 |
0.5096 |
|
0.5384 |
-0.6063 |
-1.7538 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 |
|
1.2348 |
1.2348 |
1.9243 |
1.9243 |
N2 |
1.2348 |
| 2.4586 |
1.0138 |
3.1067 |
N3 |
1.2348 |
2.4586 |
| 3.1067 |
1.0138 |
H4 |
1.9243 |
1.0138 |
3.1067 |
| 3.7275 |
H5 |
1.9243 |
3.1067 |
1.0138 |
3.7275 |
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Maximum atom distance is 3.7275Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
N3 |
169.138 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
117.351 |
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C1 |
N3 |
H5 |
117.351 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.