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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=
B2PLYP=FULL/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3120 |
0.5903 |
0.0322 |
|
0.6255 |
0.2336 |
0.0322 |
| C2 |
-0.3120 |
-0.5903 |
0.0322 |
|
-0.6255 |
-0.2336 |
0.0322 |
| N3 |
-0.3120 |
1.8504 |
-0.1104 |
|
1.7950 |
-0.5472 |
-0.1104 |
| N4 |
0.3120 |
-1.8504 |
-0.1104 |
|
-1.7950 |
0.5472 |
-0.1104 |
| H5 |
1.3972 |
0.6346 |
0.0350 |
|
0.8088 |
1.3041 |
0.0350 |
| H6 |
-1.3972 |
-0.6346 |
0.0350 |
|
-0.8088 |
-1.3041 |
0.0350 |
| H7 |
-1.3193 |
1.7787 |
-0.0422 |
|
1.5944 |
-1.5369 |
-0.0422 |
| H8 |
1.3193 |
-1.7787 |
-0.0422 |
|
-1.5944 |
1.5369 |
-0.0422 |
| H9 |
0.0072 |
2.5111 |
0.5868 |
|
2.4912 |
-0.3155 |
0.5868 |
| H10 |
-0.0072 |
-2.5111 |
0.5868 |
|
-2.4912 |
0.3155 |
0.5868 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3353 |
1.4135 |
2.4448 |
1.0861 |
2.1028 |
2.0197 |
2.5753 |
2.0224 |
3.1666 |
| C2 |
1.3353 |
| 2.4448 |
1.4135 |
2.1028 |
1.0861 |
2.5753 |
2.0197 |
3.1666 |
2.0224 |
| N3 |
1.4135 |
2.4448 |
| 3.7531 |
2.1026 |
2.7155 |
1.0121 |
3.9795 |
1.0121 |
4.4274 |
| N4 |
2.4448 |
1.4135 |
3.7531 |
| 2.7155 |
2.1026 |
3.9795 |
1.0121 |
4.4274 |
1.0121 |
| H5 |
1.0861 |
2.1028 |
2.1026 |
2.7155 |
| 3.0691 |
2.9486 |
2.4157 |
2.3995 |
3.4888 |
| H6 |
2.1028 |
1.0861 |
2.7155 |
2.1026 |
3.0691 |
| 2.4157 |
2.9486 |
3.4888 |
2.3995 |
| H7 |
2.0197 |
2.5753 |
1.0121 |
3.9795 |
2.9486 |
2.4157 |
| 4.4291 |
1.6406 |
4.5298 |
| H8 |
2.5753 |
2.0197 |
3.9795 |
1.0121 |
2.4157 |
2.9486 |
4.4291 |
| 4.5298 |
1.6406 |
| H9 |
2.0224 |
3.1666 |
1.0121 |
4.4274 |
2.3995 |
3.4888 |
1.6406 |
4.5298 |
| 5.0221 |
| H10 |
3.1666 |
2.0224 |
4.4274 |
1.0121 |
3.4888 |
2.3995 |
4.5298 |
1.6406 |
5.0221 |
|
Maximum atom distance is 5.0221Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.582 |
|
C2 |
C1 |
N3 |
125.582 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.201 |
|
C1 |
N3 |
H7 |
111.679 |
|
C1 |
N3 |
H9 |
111.912 |
|
C2 |
C1 |
H5 |
120.201 |
|
C2 |
N4 |
H8 |
111.679 |
|
C2 |
N4 |
H10 |
111.912 |
|
N3 |
C1 |
H5 |
113.894 |
|
N4 |
C2 |
H6 |
113.894 |
|
H7 |
N3 |
H9 |
108.289 |
|
H8 |
N4 |
H10 |
108.289 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.