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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=
M06-2X/daug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3147 |
0.5900 |
0.0305 |
|
0.5444 |
0.3882 |
0.0305 |
| C2 |
-0.3147 |
-0.5900 |
0.0305 |
|
-0.5444 |
-0.3882 |
0.0305 |
| N3 |
-0.3147 |
1.8496 |
-0.1068 |
|
1.8748 |
-0.0735 |
-0.1068 |
| N4 |
0.3147 |
-1.8496 |
-0.1068 |
|
-1.8748 |
0.0735 |
-0.1068 |
| H5 |
1.4056 |
0.6309 |
0.0318 |
|
0.4444 |
1.4752 |
0.0318 |
| H6 |
-1.4056 |
-0.6309 |
0.0318 |
|
-0.4444 |
-1.4752 |
0.0318 |
| H7 |
-1.3253 |
1.7809 |
-0.0456 |
|
1.9370 |
-1.0846 |
-0.0456 |
| H8 |
1.3253 |
-1.7809 |
-0.0456 |
|
-1.9370 |
1.0846 |
-0.0456 |
| H9 |
0.0125 |
2.5221 |
0.5788 |
|
2.4995 |
0.3377 |
0.5788 |
| H10 |
-0.0125 |
-2.5221 |
0.5788 |
|
-2.4995 |
-0.3377 |
0.5788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3373 |
1.4149 |
2.4435 |
1.0916 |
2.1095 |
2.0283 |
2.5784 |
2.0311 |
3.1769 |
| C2 |
1.3373 |
| 2.4435 |
1.4149 |
2.1095 |
1.0916 |
2.5784 |
2.0283 |
3.1769 |
2.0311 |
| N3 |
1.4149 |
2.4435 |
| 3.7524 |
2.1128 |
2.7134 |
1.0148 |
3.9843 |
1.0146 |
4.4355 |
| N4 |
2.4435 |
1.4149 |
3.7524 |
| 2.7134 |
2.1128 |
3.9843 |
1.0148 |
4.4355 |
1.0146 |
| H5 |
1.0916 |
2.1095 |
2.1128 |
2.7134 |
| 3.0814 |
2.9642 |
2.4144 |
2.4117 |
3.5003 |
| H6 |
2.1095 |
1.0916 |
2.7134 |
2.1128 |
3.0814 |
| 2.4144 |
2.9642 |
3.5003 |
2.4117 |
| H7 |
2.0283 |
2.5784 |
1.0148 |
3.9843 |
2.9642 |
2.4144 |
| 4.4399 |
1.6520 |
4.5420 |
| H8 |
2.5784 |
2.0283 |
3.9843 |
1.0148 |
2.4144 |
2.9642 |
4.4399 |
| 4.5420 |
1.6520 |
| H9 |
2.0311 |
3.1769 |
1.0146 |
4.4355 |
2.4117 |
3.5003 |
1.6520 |
4.5420 |
| 5.0443 |
| H10 |
3.1769 |
2.0311 |
4.4355 |
1.0146 |
3.5003 |
2.4117 |
4.5420 |
1.6520 |
5.0443 |
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Maximum atom distance is 5.0443Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.178 |
|
C2 |
C1 |
N3 |
125.178 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.230 |
|
C1 |
N3 |
H7 |
112.143 |
|
C1 |
N3 |
H9 |
112.400 |
|
C2 |
C1 |
H5 |
120.230 |
|
C2 |
N4 |
H8 |
112.143 |
|
C2 |
N4 |
H10 |
112.400 |
|
N3 |
C1 |
H5 |
114.285 |
|
N4 |
C2 |
H6 |
114.285 |
|
H7 |
N3 |
H9 |
108.987 |
|
H8 |
N4 |
H10 |
108.987 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.