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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)/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3179 |
0.5987 |
0.0291 |
|
0.6351 |
0.2368 |
0.0291 |
| C2 |
-0.3179 |
-0.5987 |
0.0291 |
|
-0.6351 |
-0.2368 |
0.0291 |
| N3 |
-0.3179 |
1.8717 |
-0.1176 |
|
1.8140 |
-0.5600 |
-0.1176 |
| N4 |
0.3179 |
-1.8717 |
-0.1176 |
|
-1.8140 |
0.5600 |
-0.1176 |
| H5 |
1.4185 |
0.6405 |
0.0273 |
|
0.8205 |
1.3226 |
0.0273 |
| H6 |
-1.4185 |
-0.6405 |
0.0273 |
|
-0.8205 |
-1.3226 |
0.0273 |
| H7 |
-1.3322 |
1.7615 |
-0.0208 |
|
1.5721 |
-1.5512 |
-0.0208 |
| H8 |
1.3322 |
-1.7615 |
-0.0208 |
|
-1.5721 |
1.5512 |
-0.0208 |
| H9 |
-0.0239 |
2.4945 |
0.6421 |
|
2.4699 |
-0.3500 |
0.6421 |
| H10 |
0.0239 |
-2.4945 |
0.6421 |
|
-2.4699 |
0.3500 |
0.6421 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3557 |
1.4305 |
2.4747 |
1.1015 |
2.1332 |
2.0193 |
2.5694 |
2.0216 |
3.1670 |
| C2 |
1.3557 |
| 2.4747 |
1.4305 |
2.1332 |
1.1015 |
2.5694 |
2.0193 |
3.1670 |
2.0216 |
| N3 |
1.4305 |
2.4747 |
| 3.7970 |
2.1335 |
2.7465 |
1.0249 |
3.9915 |
1.0254 |
4.4449 |
| N4 |
2.4747 |
1.4305 |
3.7970 |
| 2.7465 |
2.1335 |
3.9915 |
1.0249 |
4.4449 |
1.0254 |
| H5 |
1.1015 |
2.1332 |
2.1335 |
2.7465 |
| 3.1129 |
2.9708 |
2.4040 |
2.4281 |
3.4858 |
| H6 |
2.1332 |
1.1015 |
2.7465 |
2.1335 |
3.1129 |
| 2.4040 |
2.9708 |
3.4858 |
2.4281 |
| H7 |
2.0193 |
2.5694 |
1.0249 |
3.9915 |
2.9708 |
2.4040 |
| 4.4171 |
1.6396 |
4.5157 |
| H8 |
2.5694 |
2.0193 |
3.9915 |
1.0249 |
2.4040 |
2.9708 |
4.4171 |
| 4.5157 |
1.6396 |
| H9 |
2.0216 |
3.1670 |
1.0254 |
4.4449 |
2.4281 |
3.4858 |
1.6396 |
4.5157 |
| 4.9892 |
| H10 |
3.1670 |
2.0216 |
4.4449 |
1.0254 |
3.4858 |
2.4281 |
4.5157 |
1.6396 |
4.9892 |
|
Maximum atom distance is 4.9892Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.281 |
|
C2 |
C1 |
N3 |
125.281 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.142 |
|
C1 |
N3 |
H7 |
109.540 |
|
C1 |
N3 |
H9 |
109.702 |
|
C2 |
C1 |
H5 |
120.142 |
|
C2 |
N4 |
H8 |
109.540 |
|
C2 |
N4 |
H10 |
109.702 |
|
N3 |
C1 |
H5 |
114.215 |
|
N4 |
C2 |
H6 |
114.215 |
|
H7 |
N3 |
H9 |
106.206 |
|
H8 |
N4 |
H10 |
106.206 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.