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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
PBE1PBE/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5484 |
|
0.0000 |
0.5484 |
0.0000 |
N2 |
0.0000 |
1.2714 |
-0.1888 |
|
1.2714 |
-0.1888 |
0.0000 |
N3 |
0.0000 |
-1.2714 |
-0.1888 |
|
-1.2714 |
-0.1888 |
0.0000 |
H4 |
0.8819 |
0.0000 |
1.1966 |
|
0.0000 |
1.1966 |
0.8819 |
H5 |
-0.8819 |
0.0000 |
1.1966 |
|
0.0000 |
1.1966 |
-0.8819 |
H6 |
0.8383 |
1.3984 |
-0.7602 |
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1.3984 |
-0.7602 |
0.8383 |
H7 |
-0.8383 |
1.3984 |
-0.7602 |
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1.3984 |
-0.7602 |
-0.8383 |
H8 |
-0.8383 |
-1.3984 |
-0.7602 |
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-1.3984 |
-0.7602 |
-0.8383 |
H9 |
0.8383 |
-1.3984 |
-0.7602 |
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-1.3984 |
-0.7602 |
0.8383 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4697 |
1.4697 |
1.0945 |
1.0945 |
2.0906 |
2.0906 |
2.0906 |
2.0906 |
N2 |
1.4697 |
| 2.5428 |
2.0769 |
2.0769 |
1.0225 |
1.0225 |
2.8561 |
2.8561 |
N3 |
1.4697 |
2.5428 |
| 2.0769 |
2.0769 |
2.8561 |
2.8561 |
1.0225 |
1.0225 |
H4 |
1.0945 |
2.0769 |
2.0769 |
| 1.7639 |
2.4055 |
2.9570 |
2.9570 |
2.4055 |
H5 |
1.0945 |
2.0769 |
2.0769 |
1.7639 |
| 2.9570 |
2.4055 |
2.4055 |
2.9570 |
H6 |
2.0906 |
1.0225 |
2.8561 |
2.4055 |
2.9570 |
| 1.6767 |
3.2609 |
2.7968 |
H7 |
2.0906 |
1.0225 |
2.8561 |
2.9570 |
2.4055 |
1.6767 |
| 2.7968 |
3.2609 |
H8 |
2.0906 |
2.8561 |
1.0225 |
2.9570 |
2.4055 |
3.2609 |
2.7968 |
| 1.6767 |
H9 |
2.0906 |
2.8561 |
1.0225 |
2.4055 |
2.9570 |
2.7968 |
3.2609 |
1.6767 |
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Maximum atom distance is 3.2609Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
N3 |
119.790 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H6 |
112.814 |
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C1 |
N2 |
H7 |
112.814 |
C1 |
N3 |
H8 |
112.814 |
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C1 |
N3 |
H9 |
112.814 |
N2 |
C1 |
H4 |
107.280 |
|
N2 |
C1 |
H5 |
107.280 |
N3 |
C1 |
H4 |
107.280 |
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N3 |
C1 |
H5 |
107.280 |
H4 |
C1 |
H5 |
107.373 |
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H6 |
N2 |
H7 |
110.152 |
H8 |
N3 |
H9 |
110.152 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.