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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=
HF/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3132 |
0.5843 |
0.0346 |
|
0.6199 |
0.2350 |
0.0346 |
| C2 |
-0.3132 |
-0.5843 |
0.0346 |
|
-0.6199 |
-0.2350 |
0.0346 |
| N3 |
-0.3132 |
1.8361 |
-0.0629 |
|
1.7803 |
-0.5479 |
-0.0629 |
| N4 |
0.3132 |
-1.8361 |
-0.0629 |
|
-1.7803 |
0.5479 |
-0.0629 |
| H5 |
1.3878 |
0.6254 |
0.0473 |
|
0.7995 |
1.2953 |
0.0473 |
| H6 |
-1.3878 |
-0.6254 |
0.0473 |
|
-0.7995 |
-1.2953 |
0.0473 |
| H7 |
-1.2791 |
1.8801 |
-0.2823 |
|
1.6989 |
-1.5114 |
-0.2823 |
| H8 |
1.2791 |
-1.8801 |
-0.2823 |
|
-1.6989 |
1.5114 |
-0.2823 |
| H9 |
0.0449 |
2.5924 |
0.4682 |
|
2.5765 |
-0.2906 |
0.4682 |
| H10 |
-0.0449 |
-2.5924 |
0.4682 |
|
-2.5765 |
0.2906 |
0.4682 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3258 |
1.4032 |
2.4224 |
1.0755 |
2.0872 |
2.0772 |
2.6658 |
2.0719 |
3.2261 |
| C2 |
1.3258 |
| 2.4224 |
1.4032 |
2.0872 |
1.0755 |
2.6658 |
2.0772 |
3.2261 |
2.0719 |
| N3 |
1.4032 |
2.4224 |
| 3.7253 |
2.0908 |
2.6881 |
0.9915 |
4.0489 |
0.9911 |
4.4684 |
| N4 |
2.4224 |
1.4032 |
3.7253 |
| 2.6881 |
2.0908 |
4.0489 |
0.9915 |
4.4684 |
0.9911 |
| H5 |
1.0755 |
2.0872 |
2.0908 |
2.6881 |
| 3.0443 |
2.9657 |
2.5294 |
2.4186 |
3.5473 |
| H6 |
2.0872 |
1.0755 |
2.6881 |
2.0908 |
3.0443 |
| 2.5294 |
2.9657 |
3.5473 |
2.4186 |
| H7 |
2.0772 |
2.6658 |
0.9915 |
4.0489 |
2.9657 |
2.5294 |
| 4.5479 |
1.6804 |
4.7000 |
| H8 |
2.6658 |
2.0772 |
4.0489 |
0.9915 |
2.5294 |
2.9657 |
4.5479 |
| 4.7000 |
1.6804 |
| H9 |
2.0719 |
3.2261 |
0.9911 |
4.4684 |
2.4186 |
3.5473 |
1.6804 |
4.7000 |
| 5.1856 |
| H10 |
3.2261 |
2.0719 |
4.4684 |
0.9911 |
3.5473 |
2.4186 |
4.7000 |
1.6804 |
5.1856 |
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Maximum atom distance is 5.1856Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.133 |
|
C2 |
C1 |
N3 |
125.133 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.376 |
|
C1 |
N3 |
H7 |
119.324 |
|
C1 |
N3 |
H9 |
118.834 |
|
C2 |
C1 |
H5 |
120.376 |
|
C2 |
N4 |
H8 |
119.324 |
|
C2 |
N4 |
H10 |
118.834 |
|
N3 |
C1 |
H5 |
114.378 |
|
N4 |
C2 |
H6 |
114.378 |
|
H7 |
N3 |
H9 |
115.894 |
|
H8 |
N4 |
H10 |
115.894 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.