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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=
B1B95/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3105 |
0.5929 |
0.0324 |
|
0.5485 |
0.3835 |
0.0324 |
| C2 |
-0.3105 |
-0.5929 |
0.0324 |
|
-0.5485 |
-0.3835 |
0.0324 |
| N3 |
-0.3105 |
1.8475 |
-0.1128 |
|
1.8720 |
-0.0726 |
-0.1128 |
| N4 |
0.3105 |
-1.8475 |
-0.1128 |
|
-1.8720 |
0.0726 |
-0.1128 |
| H5 |
1.4041 |
0.6339 |
0.0348 |
|
0.4499 |
1.4734 |
0.0348 |
| H6 |
-1.4041 |
-0.6339 |
0.0348 |
|
-0.4499 |
-1.4734 |
0.0348 |
| H7 |
-1.3212 |
1.7734 |
-0.0331 |
|
1.9272 |
-1.0845 |
-0.0331 |
| H8 |
1.3212 |
-1.7734 |
-0.0331 |
|
-1.9272 |
1.0845 |
-0.0331 |
| H9 |
0.0073 |
2.5072 |
0.5934 |
|
2.4859 |
0.3266 |
0.5934 |
| H10 |
-0.0073 |
-2.5072 |
0.5934 |
|
-2.4859 |
-0.3266 |
0.5934 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3385 |
1.4074 |
2.4447 |
1.0944 |
2.1083 |
2.0150 |
2.5739 |
2.0177 |
3.1664 |
| C2 |
1.3385 |
| 2.4447 |
1.4074 |
2.1083 |
1.0944 |
2.5739 |
2.0150 |
3.1664 |
2.0177 |
| N3 |
1.4074 |
2.4447 |
| 3.7469 |
2.1058 |
2.7157 |
1.0165 |
3.9724 |
1.0173 |
4.4220 |
| N4 |
2.4447 |
1.4074 |
3.7469 |
| 2.7157 |
2.1058 |
3.9724 |
1.0165 |
4.4220 |
1.0173 |
| H5 |
1.0944 |
2.1083 |
2.1058 |
2.7157 |
| 3.0811 |
2.9547 |
2.4097 |
2.4025 |
3.4887 |
| H6 |
2.1083 |
1.0944 |
2.7157 |
2.1058 |
3.0811 |
| 2.4097 |
2.9547 |
3.4887 |
2.4025 |
| H7 |
2.0150 |
2.5739 |
1.0165 |
3.9724 |
2.9547 |
2.4097 |
| 4.4228 |
1.6419 |
4.5213 |
| H8 |
2.5739 |
2.0150 |
3.9724 |
1.0165 |
2.4097 |
2.9547 |
4.4228 |
| 4.5213 |
1.6419 |
| H9 |
2.0177 |
3.1664 |
1.0173 |
4.4220 |
2.4025 |
3.4887 |
1.6419 |
4.5213 |
| 5.0144 |
| H10 |
3.1664 |
2.0177 |
4.4220 |
1.0173 |
3.4887 |
2.4025 |
4.5213 |
1.6419 |
5.0144 |
|
Maximum atom distance is 5.0144Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.806 |
|
C2 |
C1 |
N3 |
125.806 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.789 |
|
C1 |
N3 |
H7 |
111.442 |
|
C1 |
N3 |
H9 |
111.632 |
|
C2 |
C1 |
H5 |
119.789 |
|
C2 |
N4 |
H8 |
111.442 |
|
C2 |
N4 |
H10 |
111.632 |
|
N3 |
C1 |
H5 |
114.060 |
|
N4 |
C2 |
H6 |
114.060 |
|
H7 |
N3 |
H9 |
107.667 |
|
H8 |
N4 |
H10 |
107.667 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.