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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 NH2CH2NH2 (diaminomethane)
1A1 C2V
1910171554
InChI=1S/CH6N2/c2-1-3/h1-3H2 INChIKey=RTWNYYOXLSILQN-UHFFFAOYSA-N
PBEPBE/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 |
0.5490 |
|
0.0000 |
0.5490 |
0.0000 |
N2 |
0.0000 |
1.2744 |
-0.1799 |
|
1.2744 |
-0.1799 |
0.0000 |
N3 |
0.0000 |
-1.2744 |
-0.1799 |
|
-1.2744 |
-0.1799 |
0.0000 |
H4 |
0.8858 |
0.0000 |
1.2077 |
|
0.0000 |
1.2077 |
0.8858 |
H5 |
-0.8858 |
0.0000 |
1.2077 |
|
0.0000 |
1.2077 |
-0.8858 |
H6 |
0.8186 |
1.3155 |
-0.7978 |
|
1.3155 |
-0.7978 |
0.8186 |
H7 |
-0.8186 |
1.3155 |
-0.7978 |
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1.3155 |
-0.7978 |
-0.8186 |
H8 |
-0.8186 |
-1.3155 |
-0.7978 |
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-1.3155 |
-0.7978 |
-0.8186 |
H9 |
0.8186 |
-1.3155 |
-0.7978 |
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-1.3155 |
-0.7978 |
0.8186 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4681 |
1.4681 |
1.1038 |
1.1038 |
2.0529 |
2.0529 |
2.0529 |
2.0529 |
N2 |
1.4681 |
| 2.5488 |
2.0818 |
2.0818 |
1.0264 |
1.0264 |
2.7855 |
2.7855 |
N3 |
1.4681 |
2.5488 |
| 2.0818 |
2.0818 |
2.7855 |
2.7855 |
1.0264 |
1.0264 |
H4 |
1.1038 |
2.0818 |
2.0818 |
| 1.7717 |
2.3994 |
2.9423 |
2.9423 |
2.3994 |
H5 |
1.1038 |
2.0818 |
2.0818 |
1.7717 |
| 2.9423 |
2.3994 |
2.3994 |
2.9423 |
H6 |
2.0529 |
1.0264 |
2.7855 |
2.3994 |
2.9423 |
| 1.6371 |
3.0987 |
2.6309 |
H7 |
2.0529 |
1.0264 |
2.7855 |
2.9423 |
2.3994 |
1.6371 |
| 2.6309 |
3.0987 |
H8 |
2.0529 |
2.7855 |
1.0264 |
2.9423 |
2.3994 |
3.0987 |
2.6309 |
| 1.6371 |
H9 |
2.0529 |
2.7855 |
1.0264 |
2.3994 |
2.9423 |
2.6309 |
3.0987 |
1.6371 |
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Maximum atom distance is 3.0987Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
N3 |
120.462 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H6 |
109.491 |
|
C1 |
N2 |
H7 |
109.491 |
C1 |
N3 |
H8 |
109.491 |
|
C1 |
N3 |
H9 |
109.491 |
N2 |
C1 |
H4 |
107.232 |
|
N2 |
C1 |
H5 |
107.232 |
N3 |
C1 |
H4 |
107.232 |
|
N3 |
C1 |
H5 |
107.232 |
H4 |
C1 |
H5 |
106.739 |
|
H6 |
N2 |
H7 |
105.777 |
H8 |
N3 |
H9 |
105.777 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.