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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
LSDA/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 |
0.5420 |
|
0.5420 |
0.0000 |
0.0000 |
N2 |
0.0000 |
1.2460 |
-0.1812 |
|
-0.1812 |
0.0000 |
1.2460 |
N3 |
0.0000 |
-1.2460 |
-0.1812 |
|
-0.1812 |
0.0000 |
-1.2460 |
H4 |
0.8803 |
0.0000 |
1.2048 |
|
1.2048 |
0.8803 |
0.0000 |
H5 |
-0.8803 |
0.0000 |
1.2048 |
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1.2048 |
-0.8803 |
0.0000 |
H6 |
0.8237 |
1.3246 |
-0.7811 |
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-0.7811 |
0.8237 |
1.3246 |
H7 |
-0.8237 |
1.3246 |
-0.7811 |
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-0.7811 |
-0.8237 |
1.3246 |
H8 |
-0.8237 |
-1.3246 |
-0.7811 |
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-0.7811 |
-0.8237 |
-1.3246 |
H9 |
0.8237 |
-1.3246 |
-0.7811 |
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-0.7811 |
0.8237 |
-1.3246 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4406 |
1.4406 |
1.1019 |
1.1019 |
2.0454 |
2.0454 |
2.0454 |
2.0454 |
N2 |
1.4406 |
| 2.4920 |
2.0611 |
2.0611 |
1.0221 |
1.0221 |
2.7652 |
2.7652 |
N3 |
1.4406 |
2.4920 |
| 2.0611 |
2.0611 |
2.7652 |
2.7652 |
1.0221 |
1.0221 |
H4 |
1.1019 |
2.0611 |
2.0611 |
| 1.7605 |
2.3878 |
2.9329 |
2.9329 |
2.3878 |
H5 |
1.1019 |
2.0611 |
2.0611 |
1.7605 |
| 2.9329 |
2.3878 |
2.3878 |
2.9329 |
H6 |
2.0454 |
1.0221 |
2.7652 |
2.3878 |
2.9329 |
| 1.6475 |
3.1196 |
2.6491 |
H7 |
2.0454 |
1.0221 |
2.7652 |
2.9329 |
2.3878 |
1.6475 |
| 2.6491 |
3.1196 |
H8 |
2.0454 |
2.7652 |
1.0221 |
2.9329 |
2.3878 |
3.1196 |
2.6491 |
| 1.6475 |
H9 |
2.0454 |
2.7652 |
1.0221 |
2.3878 |
2.9329 |
2.6491 |
3.1196 |
1.6475 |
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Maximum atom distance is 3.1196Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
N3 |
119.740 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H6 |
111.169 |
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C1 |
N2 |
H7 |
111.169 |
C1 |
N3 |
H8 |
111.169 |
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C1 |
N3 |
H9 |
111.169 |
N2 |
C1 |
H4 |
107.575 |
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N2 |
C1 |
H5 |
107.575 |
N3 |
C1 |
H4 |
107.575 |
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N3 |
C1 |
H5 |
107.575 |
H4 |
C1 |
H5 |
106.041 |
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H6 |
N2 |
H7 |
107.405 |
H8 |
N3 |
H9 |
107.405 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.