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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 NH2CH2NH2 (diaminomethane)
1A1 C2V
1910171554
InChI=1S/CH6N2/c2-1-3/h1-3H2 INChIKey=RTWNYYOXLSILQN-UHFFFAOYSA-N
B3LYP/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5395 |
|
0.0000 |
0.5395 |
0.0000 |
| N2 |
0.0000 |
1.2826 |
-0.1807 |
|
1.2818 |
-0.1807 |
-0.0451 |
| N3 |
0.0000 |
-1.2826 |
-0.1807 |
|
-1.2818 |
-0.1807 |
0.0451 |
| H4 |
0.8794 |
0.0000 |
1.1816 |
|
0.0309 |
1.1816 |
0.8789 |
| H5 |
-0.8794 |
0.0000 |
1.1816 |
|
-0.0309 |
1.1816 |
-0.8789 |
| H6 |
0.8181 |
1.3725 |
-0.7676 |
|
1.4003 |
-0.7676 |
0.7694 |
| H7 |
-0.8181 |
1.3725 |
-0.7676 |
|
1.3429 |
-0.7676 |
-0.8658 |
| H8 |
-0.8181 |
-1.3725 |
-0.7676 |
|
-1.4003 |
-0.7676 |
-0.7694 |
| H9 |
0.8181 |
-1.3725 |
-0.7676 |
|
-1.3429 |
-0.7676 |
0.8658 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4710 |
1.4710 |
1.0889 |
1.0889 |
2.0643 |
2.0643 |
2.0643 |
2.0643 |
| N2 |
1.4710 |
| 2.5652 |
2.0675 |
2.0675 |
1.0108 |
1.0108 |
2.8396 |
2.8396 |
| N3 |
1.4710 |
2.5652 |
| 2.0675 |
2.0675 |
2.8396 |
2.8396 |
1.0108 |
1.0108 |
| H4 |
1.0889 |
2.0675 |
2.0675 |
| 1.7589 |
2.3847 |
2.9265 |
2.9265 |
2.3847 |
| H5 |
1.0889 |
2.0675 |
2.0675 |
1.7589 |
| 2.9265 |
2.3847 |
2.3847 |
2.9265 |
| H6 |
2.0643 |
1.0108 |
2.8396 |
2.3847 |
2.9265 |
| 1.6362 |
3.1956 |
2.7449 |
| H7 |
2.0643 |
1.0108 |
2.8396 |
2.9265 |
2.3847 |
1.6362 |
| 2.7449 |
3.1956 |
| H8 |
2.0643 |
2.8396 |
1.0108 |
2.9265 |
2.3847 |
3.1956 |
2.7449 |
| 1.6362 |
| H9 |
2.0643 |
2.8396 |
1.0108 |
2.3847 |
2.9265 |
2.7449 |
3.1956 |
1.6362 |
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Maximum atom distance is 3.1956Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
121.372 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
111.209 |
|
C1 |
N2 |
H7 |
111.209 |
|
C1 |
N3 |
H8 |
111.209 |
|
C1 |
N3 |
H9 |
111.209 |
|
N2 |
C1 |
H4 |
106.780 |
|
N2 |
C1 |
H5 |
106.780 |
|
N3 |
C1 |
H4 |
106.780 |
|
N3 |
C1 |
H5 |
106.780 |
|
H4 |
C1 |
H5 |
107.733 |
|
H6 |
N2 |
H7 |
108.056 |
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H8 |
N3 |
H9 |
108.056 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.