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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=
B97D3/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3134 |
0.5941 |
0.0484 |
|
0.5492 |
0.3868 |
0.0484 |
| C2 |
-0.3134 |
-0.5941 |
0.0484 |
|
-0.5492 |
-0.3868 |
0.0484 |
| N3 |
-0.3134 |
1.8537 |
-0.1169 |
|
1.8786 |
-0.0736 |
-0.1169 |
| N4 |
0.3134 |
-1.8537 |
-0.1169 |
|
-1.8786 |
0.0736 |
-0.1169 |
| H5 |
1.4035 |
0.6405 |
0.0509 |
|
0.4556 |
1.4739 |
0.0509 |
| H6 |
-1.4035 |
-0.6405 |
0.0509 |
|
-0.4556 |
-1.4739 |
0.0509 |
| H7 |
-1.3263 |
1.7933 |
-0.0790 |
|
1.9482 |
-1.0859 |
-0.0790 |
| H8 |
1.3263 |
-1.7933 |
-0.0790 |
|
-1.9482 |
1.0859 |
-0.0790 |
| H9 |
0.0057 |
2.5447 |
0.5560 |
|
2.5230 |
0.3312 |
0.5560 |
| H10 |
-0.0057 |
-2.5447 |
0.5560 |
|
-2.5230 |
-0.3312 |
0.5560 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3434 |
1.4166 |
2.4534 |
1.0911 |
2.1147 |
2.0353 |
2.5965 |
2.0388 |
3.1955 |
| C2 |
1.3434 |
| 2.4534 |
1.4166 |
2.1147 |
1.0911 |
2.5965 |
2.0353 |
3.1955 |
2.0388 |
| N3 |
1.4166 |
2.4534 |
| 3.7600 |
2.1089 |
2.7272 |
1.0154 |
3.9988 |
1.0159 |
4.4602 |
| N4 |
2.4534 |
1.4166 |
3.7600 |
| 2.7272 |
2.1089 |
3.9988 |
1.0154 |
4.4602 |
1.0159 |
| H5 |
1.0911 |
2.1147 |
2.1089 |
2.7272 |
| 3.0854 |
2.9660 |
2.4384 |
2.4156 |
3.5194 |
| H6 |
2.1147 |
1.0911 |
2.7272 |
2.1089 |
3.0854 |
| 2.4384 |
2.9660 |
3.5194 |
2.4156 |
| H7 |
2.0353 |
2.5965 |
1.0154 |
3.9988 |
2.9660 |
2.4384 |
| 4.4608 |
1.6559 |
4.5787 |
| H8 |
2.5965 |
2.0353 |
3.9988 |
1.0154 |
2.4384 |
2.9660 |
4.4608 |
| 4.5787 |
1.6559 |
| H9 |
2.0388 |
3.1955 |
1.0159 |
4.4602 |
2.4156 |
3.5194 |
1.6559 |
4.5787 |
| 5.0894 |
| H10 |
3.1955 |
2.0388 |
4.4602 |
1.0159 |
3.5194 |
2.4156 |
4.5787 |
1.6559 |
5.0894 |
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Maximum atom distance is 5.0894Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.457 |
|
C2 |
C1 |
N3 |
125.457 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.242 |
|
C1 |
N3 |
H7 |
112.585 |
|
C1 |
N3 |
H9 |
112.862 |
|
C2 |
C1 |
H5 |
120.242 |
|
C2 |
N4 |
H8 |
112.585 |
|
C2 |
N4 |
H10 |
112.862 |
|
N3 |
C1 |
H5 |
113.862 |
|
N4 |
C2 |
H6 |
113.862 |
|
H7 |
N3 |
H9 |
109.211 |
|
H8 |
N4 |
H10 |
109.211 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.