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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
CCSD(T)=FULL/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5554 |
|
0.0000 |
0.5554 |
0.0000 |
N2 |
0.0000 |
1.2548 |
-0.1843 |
|
1.2548 |
-0.1843 |
0.0000 |
N3 |
0.0000 |
-1.2548 |
-0.1843 |
|
-1.2548 |
-0.1843 |
0.0000 |
H4 |
0.8743 |
0.0000 |
1.2009 |
|
0.0000 |
1.2009 |
0.8743 |
H5 |
-0.8743 |
0.0000 |
1.2009 |
|
0.0000 |
1.2009 |
-0.8743 |
H6 |
0.8107 |
1.2970 |
-0.7886 |
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1.2970 |
-0.7886 |
0.8107 |
H7 |
-0.8107 |
1.2970 |
-0.7886 |
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1.2970 |
-0.7886 |
-0.8107 |
H8 |
-0.8107 |
-1.2970 |
-0.7886 |
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-1.2970 |
-0.7886 |
-0.8107 |
H9 |
0.8107 |
-1.2970 |
-0.7886 |
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-1.2970 |
-0.7886 |
0.8107 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4566 |
1.4566 |
1.0868 |
1.0868 |
2.0361 |
2.0361 |
2.0361 |
2.0361 |
N2 |
1.4566 |
| 2.5096 |
2.0634 |
2.0634 |
1.0120 |
1.0120 |
2.7448 |
2.7448 |
N3 |
1.4566 |
2.5096 |
| 2.0634 |
2.0634 |
2.7448 |
2.7448 |
1.0120 |
1.0120 |
H4 |
1.0868 |
2.0634 |
2.0634 |
| 1.7487 |
2.3757 |
2.9120 |
2.9120 |
2.3757 |
H5 |
1.0868 |
2.0634 |
2.0634 |
1.7487 |
| 2.9120 |
2.3757 |
2.3757 |
2.9120 |
H6 |
2.0361 |
1.0120 |
2.7448 |
2.3757 |
2.9120 |
| 1.6214 |
3.0591 |
2.5940 |
H7 |
2.0361 |
1.0120 |
2.7448 |
2.9120 |
2.3757 |
1.6214 |
| 2.5940 |
3.0591 |
H8 |
2.0361 |
2.7448 |
1.0120 |
2.9120 |
2.3757 |
3.0591 |
2.5940 |
| 1.6214 |
H9 |
2.0361 |
2.7448 |
1.0120 |
2.3757 |
2.9120 |
2.5940 |
3.0591 |
1.6214 |
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Maximum atom distance is 3.0591Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
N3 |
118.958 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H6 |
109.828 |
|
C1 |
N2 |
H7 |
109.828 |
C1 |
N3 |
H8 |
109.828 |
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C1 |
N3 |
H9 |
109.828 |
N2 |
C1 |
H4 |
107.555 |
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N2 |
C1 |
H5 |
107.555 |
N3 |
C1 |
H4 |
107.555 |
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N3 |
C1 |
H5 |
107.555 |
H4 |
C1 |
H5 |
107.131 |
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H6 |
N2 |
H7 |
106.468 |
H8 |
N3 |
H9 |
106.468 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.