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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 H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
CID/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3159 |
0.5879 |
0.0305 |
|
0.5417 |
0.3899 |
0.0305 |
| C2 |
-0.3159 |
-0.5879 |
0.0305 |
|
-0.5417 |
-0.3899 |
0.0305 |
| N3 |
-0.3159 |
1.8649 |
-0.0911 |
|
1.8902 |
-0.0701 |
-0.0911 |
| N4 |
0.3159 |
-1.8649 |
-0.0911 |
|
-1.8902 |
0.0701 |
-0.0911 |
| H5 |
1.4005 |
0.6304 |
0.0361 |
|
0.4425 |
1.4707 |
0.0361 |
| H6 |
-1.4005 |
-0.6304 |
0.0361 |
|
-0.4425 |
-1.4707 |
0.0361 |
| H7 |
-1.3260 |
1.8272 |
-0.1715 |
|
1.9844 |
-1.0764 |
-0.1715 |
| H8 |
1.3260 |
-1.8272 |
-0.1715 |
|
-1.9844 |
1.0764 |
-0.1715 |
| H9 |
-0.0123 |
2.5518 |
0.5897 |
|
2.5317 |
0.3205 |
0.5897 |
| H10 |
0.0123 |
-2.5518 |
0.5897 |
|
-2.5317 |
-0.3205 |
0.5897 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3349 |
1.4299 |
2.4559 |
1.0854 |
2.1049 |
2.0670 |
2.6256 |
2.0682 |
3.2036 |
| C2 |
1.3349 |
| 2.4559 |
1.4299 |
2.1049 |
1.0854 |
2.6256 |
2.0670 |
3.2036 |
2.0682 |
| N3 |
1.4299 |
2.4559 |
| 3.7830 |
2.1180 |
2.7238 |
1.0139 |
4.0415 |
1.0136 |
4.4810 |
| N4 |
2.4559 |
1.4299 |
3.7830 |
| 2.7238 |
2.1180 |
4.0415 |
1.0139 |
4.4810 |
1.0136 |
| H5 |
1.0854 |
2.1049 |
2.1180 |
2.7238 |
| 3.0716 |
2.9847 |
2.4675 |
2.4483 |
3.5157 |
| H6 |
2.1049 |
1.0854 |
2.7238 |
2.1180 |
3.0716 |
| 2.4675 |
2.9847 |
3.5157 |
2.4483 |
| H7 |
2.0670 |
2.6256 |
1.0139 |
4.0415 |
2.9847 |
2.4675 |
| 4.5152 |
1.6824 |
4.6418 |
| H8 |
2.6256 |
2.0670 |
4.0415 |
1.0139 |
2.4675 |
2.9847 |
4.5152 |
| 4.6418 |
1.6824 |
| H9 |
2.0682 |
3.2036 |
1.0136 |
4.4810 |
2.4483 |
3.5157 |
1.6824 |
4.6418 |
| 5.1038 |
| H10 |
3.2036 |
2.0682 |
4.4810 |
1.0136 |
3.5157 |
2.4483 |
4.6418 |
1.6824 |
5.1038 |
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Maximum atom distance is 5.1038Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.273 |
|
C2 |
C1 |
N3 |
125.273 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.496 |
|
C1 |
N3 |
H7 |
114.436 |
|
C1 |
N3 |
H9 |
114.563 |
|
C2 |
C1 |
H5 |
120.496 |
|
C2 |
N4 |
H8 |
114.436 |
|
C2 |
N4 |
H10 |
114.563 |
|
N3 |
C1 |
H5 |
114.017 |
|
N4 |
C2 |
H6 |
114.017 |
|
H7 |
N3 |
H9 |
112.145 |
|
H8 |
N4 |
H10 |
112.145 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.