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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=
CCSD(T)/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3179 |
0.5930 |
0.0328 |
|
0.6295 |
0.2376 |
0.0328 |
| C2 |
-0.3179 |
-0.5930 |
0.0328 |
|
-0.6295 |
-0.2376 |
0.0328 |
| N3 |
-0.3179 |
1.8593 |
-0.1131 |
|
1.8018 |
-0.5583 |
-0.1131 |
| N4 |
0.3179 |
-1.8593 |
-0.1131 |
|
-1.8018 |
0.5583 |
-0.1131 |
| H5 |
1.4038 |
0.6375 |
0.0305 |
|
0.8156 |
1.3084 |
0.0305 |
| H6 |
-1.4038 |
-0.6375 |
0.0305 |
|
-0.8156 |
-1.3084 |
0.0305 |
| H7 |
-1.3262 |
1.7650 |
-0.0510 |
|
1.5765 |
-1.5457 |
-0.0510 |
| H8 |
1.3262 |
-1.7650 |
-0.0510 |
|
-1.5765 |
1.5457 |
-0.0510 |
| H9 |
-0.0238 |
2.5012 |
0.6159 |
|
2.4766 |
-0.3507 |
0.6159 |
| H10 |
0.0238 |
-2.5012 |
0.6159 |
|
-2.4766 |
0.3507 |
0.6159 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3457 |
1.4244 |
2.4567 |
1.0869 |
2.1163 |
2.0208 |
2.5660 |
2.0244 |
3.1624 |
| C2 |
1.3457 |
| 2.4567 |
1.4244 |
2.1163 |
1.0869 |
2.5660 |
2.0208 |
3.1624 |
2.0244 |
| N3 |
1.4244 |
2.4567 |
| 3.7726 |
2.1161 |
2.7266 |
1.0147 |
3.9803 |
1.0149 |
4.4342 |
| N4 |
2.4567 |
1.4244 |
3.7726 |
| 2.7266 |
2.1161 |
3.9803 |
1.0147 |
4.4342 |
1.0149 |
| H5 |
1.0869 |
2.1163 |
2.1161 |
2.7266 |
| 3.0836 |
2.9549 |
2.4052 |
2.4195 |
3.4783 |
| H6 |
2.1163 |
1.0869 |
2.7266 |
2.1161 |
3.0836 |
| 2.4052 |
2.9549 |
3.4783 |
2.4195 |
| H7 |
2.0208 |
2.5660 |
1.0147 |
3.9803 |
2.9549 |
2.4052 |
| 4.4156 |
1.6380 |
4.5242 |
| H8 |
2.5660 |
2.0208 |
3.9803 |
1.0147 |
2.4052 |
2.9549 |
4.4156 |
| 4.5242 |
1.6380 |
| H9 |
2.0244 |
3.1624 |
1.0149 |
4.4342 |
2.4195 |
3.4783 |
1.6380 |
4.5242 |
| 5.0027 |
| H10 |
3.1624 |
2.0244 |
4.4342 |
1.0149 |
3.4783 |
2.4195 |
4.5242 |
1.6380 |
5.0027 |
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Maximum atom distance is 5.0027Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.936 |
|
C2 |
C1 |
N3 |
124.936 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.541 |
|
C1 |
N3 |
H7 |
110.774 |
|
C1 |
N3 |
H9 |
111.062 |
|
C2 |
C1 |
H5 |
120.541 |
|
C2 |
N4 |
H8 |
110.774 |
|
C2 |
N4 |
H10 |
111.062 |
|
N3 |
C1 |
H5 |
114.162 |
|
N4 |
C2 |
H6 |
114.162 |
|
H7 |
N3 |
H9 |
107.625 |
|
H8 |
N4 |
H10 |
107.625 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.