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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=
BLYP/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3143 |
0.6010 |
0.0435 |
|
0.5562 |
0.3881 |
0.0435 |
| C2 |
-0.3143 |
-0.6010 |
0.0435 |
|
-0.5562 |
-0.3881 |
0.0435 |
| N3 |
-0.3143 |
1.8715 |
-0.1232 |
|
1.8963 |
-0.0739 |
-0.1232 |
| N4 |
0.3143 |
-1.8715 |
-0.1232 |
|
-1.8963 |
0.0739 |
-0.1232 |
| H5 |
1.4178 |
0.6495 |
0.0500 |
|
0.4641 |
1.4889 |
0.0500 |
| H6 |
-1.4178 |
-0.6495 |
0.0500 |
|
-0.4641 |
-1.4889 |
0.0500 |
| H7 |
-1.3377 |
1.7977 |
-0.0347 |
|
1.9531 |
-1.0984 |
-0.0347 |
| H8 |
1.3377 |
-1.7977 |
-0.0347 |
|
-1.9531 |
1.0984 |
-0.0347 |
| H9 |
0.0053 |
2.5476 |
0.5866 |
|
2.5263 |
0.3290 |
0.5866 |
| H10 |
-0.0053 |
-2.5476 |
0.5866 |
|
-2.5263 |
-0.3290 |
0.5866 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3564 |
1.4273 |
2.4781 |
1.1047 |
2.1363 |
2.0413 |
2.6091 |
2.0445 |
3.2110 |
| C2 |
1.3564 |
| 2.4781 |
1.4273 |
2.1363 |
1.1047 |
2.6091 |
2.0413 |
3.2110 |
2.0445 |
| N3 |
1.4273 |
2.4781 |
| 3.7954 |
2.1269 |
2.7574 |
1.0299 |
4.0249 |
1.0311 |
4.4864 |
| N4 |
2.4781 |
1.4273 |
3.7954 |
| 2.7574 |
2.1269 |
4.0249 |
1.0299 |
4.4864 |
1.0311 |
| H5 |
1.1047 |
2.1363 |
2.1269 |
2.7574 |
| 3.1190 |
2.9863 |
2.4500 |
2.4261 |
3.5405 |
| H6 |
2.1363 |
1.1047 |
2.7574 |
2.1269 |
3.1190 |
| 2.4500 |
2.9863 |
3.5405 |
2.4261 |
| H7 |
2.0413 |
2.6091 |
1.0299 |
4.0249 |
2.9863 |
2.4500 |
| 4.4816 |
1.6589 |
4.5873 |
| H8 |
2.6091 |
2.0413 |
4.0249 |
1.0299 |
2.4500 |
2.9863 |
4.4816 |
| 4.5873 |
1.6589 |
| H9 |
2.0445 |
3.2110 |
1.0311 |
4.4864 |
2.4261 |
3.5405 |
1.6589 |
4.5873 |
| 5.0952 |
| H10 |
3.2110 |
2.0445 |
4.4864 |
1.0311 |
3.5405 |
2.4261 |
4.5873 |
1.6589 |
5.0952 |
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Maximum atom distance is 5.0952Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.787 |
|
C2 |
C1 |
N3 |
125.787 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.123 |
|
C1 |
N3 |
H7 |
111.332 |
|
C1 |
N3 |
H9 |
111.519 |
|
C2 |
C1 |
H5 |
120.123 |
|
C2 |
N4 |
H8 |
111.332 |
|
C2 |
N4 |
H10 |
111.519 |
|
N3 |
C1 |
H5 |
113.674 |
|
N4 |
C2 |
H6 |
113.674 |
|
H7 |
N3 |
H9 |
107.207 |
|
H8 |
N4 |
H10 |
107.207 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.