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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
HF/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5542 |
|
0.0000 |
0.5542 |
0.0000 |
| N2 |
0.0000 |
1.2461 |
-0.1875 |
|
1.2461 |
-0.1875 |
0.0000 |
| N3 |
0.0000 |
-1.2461 |
-0.1875 |
|
-1.2461 |
-0.1875 |
0.0000 |
| H4 |
0.8711 |
0.0000 |
1.1991 |
|
0.0000 |
1.1991 |
0.8711 |
| H5 |
-0.8711 |
0.0000 |
1.1991 |
|
0.0000 |
1.1991 |
-0.8711 |
| H6 |
0.8072 |
1.3196 |
-0.7746 |
|
1.3196 |
-0.7746 |
0.8072 |
| H7 |
-0.8072 |
1.3196 |
-0.7746 |
|
1.3196 |
-0.7746 |
-0.8072 |
| H8 |
-0.8072 |
-1.3196 |
-0.7746 |
|
-1.3196 |
-0.7746 |
-0.8072 |
| H9 |
0.8072 |
-1.3196 |
-0.7746 |
|
-1.3196 |
-0.7746 |
0.8072 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4501 |
1.4501 |
1.0838 |
1.0838 |
2.0392 |
2.0392 |
2.0392 |
2.0392 |
| N2 |
1.4501 |
| 2.4923 |
2.0577 |
2.0577 |
1.0008 |
1.0008 |
2.7530 |
2.7530 |
| N3 |
1.4501 |
2.4923 |
| 2.0577 |
2.0577 |
2.7530 |
2.7530 |
1.0008 |
1.0008 |
| H4 |
1.0838 |
2.0577 |
2.0577 |
| 1.7421 |
2.3750 |
2.9074 |
2.9074 |
2.3750 |
| H5 |
1.0838 |
2.0577 |
2.0577 |
1.7421 |
| 2.9074 |
2.3750 |
2.3750 |
2.9074 |
| H6 |
2.0392 |
1.0008 |
2.7530 |
2.3750 |
2.9074 |
| 1.6144 |
3.0938 |
2.6392 |
| H7 |
2.0392 |
1.0008 |
2.7530 |
2.9074 |
2.3750 |
1.6144 |
| 2.6392 |
3.0938 |
| H8 |
2.0392 |
2.7530 |
1.0008 |
2.9074 |
2.3750 |
3.0938 |
2.6392 |
| 1.6144 |
| H9 |
2.0392 |
2.7530 |
1.0008 |
2.3750 |
2.9074 |
2.6392 |
3.0938 |
1.6144 |
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Maximum atom distance is 3.0938Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
118.483 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
111.290 |
|
C1 |
N2 |
H7 |
111.290 |
|
C1 |
N3 |
H8 |
111.290 |
|
C1 |
N3 |
H9 |
111.290 |
|
N2 |
C1 |
H4 |
107.717 |
|
N2 |
C1 |
H5 |
107.717 |
|
N3 |
C1 |
H4 |
107.717 |
|
N3 |
C1 |
H5 |
107.717 |
|
H4 |
C1 |
H5 |
106.971 |
|
H6 |
N2 |
H7 |
107.515 |
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H8 |
N3 |
H9 |
107.515 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.