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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
B1B95/6-31G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5478 |
|
0.5478 |
0.0000 |
0.0000 |
N2 |
0.0000 |
1.2572 |
-0.1814 |
|
-0.1814 |
0.0000 |
1.2572 |
N3 |
0.0000 |
-1.2572 |
-0.1814 |
|
-0.1814 |
0.0000 |
-1.2572 |
H4 |
0.8770 |
0.0000 |
1.1998 |
|
1.1998 |
0.8770 |
0.0000 |
H5 |
-0.8770 |
0.0000 |
1.1998 |
|
1.1998 |
-0.8770 |
0.0000 |
H6 |
0.8137 |
1.3124 |
-0.7865 |
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-0.7865 |
0.8137 |
1.3124 |
H7 |
-0.8137 |
1.3124 |
-0.7865 |
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-0.7865 |
-0.8137 |
1.3124 |
H8 |
-0.8137 |
-1.3124 |
-0.7865 |
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-0.7865 |
-0.8137 |
-1.3124 |
H9 |
0.8137 |
-1.3124 |
-0.7865 |
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-0.7865 |
0.8137 |
-1.3124 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4534 |
1.4534 |
1.0928 |
1.0928 |
2.0409 |
2.0409 |
2.0409 |
2.0409 |
N2 |
1.4534 |
| 2.5144 |
2.0634 |
2.0634 |
1.0156 |
1.0156 |
2.7625 |
2.7625 |
N3 |
1.4534 |
2.5144 |
| 2.0634 |
2.0634 |
2.7625 |
2.7625 |
1.0156 |
1.0156 |
H4 |
1.0928 |
2.0634 |
2.0634 |
| 1.7540 |
2.3816 |
2.9200 |
2.9200 |
2.3816 |
H5 |
1.0928 |
2.0634 |
2.0634 |
1.7540 |
| 2.9200 |
2.3816 |
2.3816 |
2.9200 |
H6 |
2.0409 |
1.0156 |
2.7625 |
2.3816 |
2.9200 |
| 1.6275 |
3.0885 |
2.6249 |
H7 |
2.0409 |
1.0156 |
2.7625 |
2.9200 |
2.3816 |
1.6275 |
| 2.6249 |
3.0885 |
H8 |
2.0409 |
2.7625 |
1.0156 |
2.9200 |
2.3816 |
3.0885 |
2.6249 |
| 1.6275 |
H9 |
2.0409 |
2.7625 |
1.0156 |
2.3816 |
2.9200 |
2.6249 |
3.0885 |
1.6275 |
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Maximum atom distance is 3.0885Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
N3 |
119.770 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H6 |
110.242 |
|
C1 |
N2 |
H7 |
110.242 |
C1 |
N3 |
H8 |
110.242 |
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C1 |
N3 |
H9 |
110.242 |
N2 |
C1 |
H4 |
107.419 |
|
N2 |
C1 |
H5 |
107.419 |
N3 |
C1 |
H4 |
107.419 |
|
N3 |
C1 |
H5 |
107.419 |
H4 |
C1 |
H5 |
106.740 |
|
H6 |
N2 |
H7 |
106.504 |
H8 |
N3 |
H9 |
106.504 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.