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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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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
QCISD(T)=FULL/6-31G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3172 |
0.5931 |
0.0337 |
|
0.6286 |
0.2391 |
0.0337 |
C2 |
-0.3172 |
-0.5931 |
0.0337 |
|
-0.6286 |
-0.2391 |
0.0337 |
N3 |
-0.3172 |
1.8604 |
-0.1135 |
|
1.8050 |
-0.5513 |
-0.1135 |
N4 |
0.3172 |
-1.8604 |
-0.1135 |
|
-1.8050 |
0.5513 |
-0.1135 |
H5 |
1.4091 |
0.6411 |
0.0308 |
|
0.8152 |
1.3161 |
0.0308 |
H6 |
-1.4091 |
-0.6411 |
0.0308 |
|
-0.8152 |
-1.3161 |
0.0308 |
H7 |
-1.3325 |
1.7661 |
-0.0605 |
|
1.5822 |
-1.5464 |
-0.0605 |
H8 |
1.3325 |
-1.7661 |
-0.0605 |
|
-1.5822 |
1.5464 |
-0.0605 |
H9 |
-0.0266 |
2.5060 |
0.6223 |
|
2.4822 |
-0.3453 |
0.6223 |
H10 |
0.0266 |
-2.5060 |
0.6223 |
|
-2.4822 |
0.3453 |
0.6223 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3452 |
1.4249 |
2.4579 |
1.0930 |
2.1221 |
2.0264 |
2.5701 |
2.0307 |
3.1678 |
C2 |
1.3452 |
| 2.4579 |
1.4249 |
2.1221 |
1.0930 |
2.5701 |
2.0264 |
3.1678 |
2.0307 |
N3 |
1.4249 |
2.4579 |
| 3.7746 |
2.1184 |
2.7333 |
1.0210 |
3.9844 |
1.0211 |
4.4413 |
N4 |
2.4579 |
1.4249 |
3.7746 |
| 2.7333 |
2.1184 |
3.9844 |
1.0210 |
4.4413 |
1.0211 |
H5 |
1.0930 |
2.1221 |
2.1184 |
2.7333 |
| 3.0962 |
2.9648 |
2.4102 |
2.4267 |
3.4879 |
H6 |
2.1221 |
1.0930 |
2.7333 |
2.1184 |
3.0962 |
| 2.4102 |
2.9648 |
3.4879 |
2.4267 |
H7 |
2.0264 |
2.5701 |
1.0210 |
3.9844 |
2.9648 |
2.4102 |
| 4.4247 |
1.6489 |
4.5347 |
H8 |
2.5701 |
2.0264 |
3.9844 |
1.0210 |
2.4102 |
2.9648 |
4.4247 |
| 4.5347 |
1.6489 |
H9 |
2.0307 |
3.1678 |
1.0211 |
4.4413 |
2.4267 |
3.4879 |
1.6489 |
4.5347 |
| 5.0122 |
H10 |
3.1678 |
2.0307 |
4.4413 |
1.0211 |
3.4879 |
2.4267 |
4.5347 |
1.6489 |
5.0122 |
|
Maximum atom distance is 5.0122Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
125.056 |
|
C2 |
C1 |
N3 |
125.056 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
120.656 |
|
C1 |
N3 |
H7 |
110.802 |
C1 |
N3 |
H9 |
111.171 |
|
C2 |
C1 |
H5 |
120.656 |
C2 |
N4 |
H8 |
110.802 |
|
C2 |
N4 |
H10 |
111.171 |
N3 |
C1 |
H5 |
113.917 |
|
N4 |
C2 |
H6 |
113.917 |
H7 |
N3 |
H9 |
107.698 |
|
H8 |
N4 |
H10 |
107.698 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.