|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
MP2=FULL/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3211 |
0.5982 |
0.0505 |
|
0.5511 |
0.3964 |
0.0505 |
| C2 |
-0.3211 |
-0.5982 |
0.0505 |
|
-0.5511 |
-0.3964 |
0.0505 |
| N3 |
-0.3211 |
1.8645 |
-0.0931 |
|
1.8905 |
-0.0748 |
-0.0931 |
| N4 |
0.3211 |
-1.8645 |
-0.0931 |
|
-1.8905 |
0.0748 |
-0.0931 |
| H5 |
1.4124 |
0.6450 |
0.0591 |
|
0.4551 |
1.4845 |
0.0591 |
| H6 |
-1.4124 |
-0.6450 |
0.0591 |
|
-0.4551 |
-1.4845 |
0.0591 |
| H7 |
-1.3244 |
1.8426 |
-0.2393 |
|
1.9997 |
-1.0725 |
-0.2393 |
| H8 |
1.3244 |
-1.8426 |
-0.2393 |
|
-1.9997 |
1.0725 |
-0.2393 |
| H9 |
-0.0178 |
2.6044 |
0.5287 |
|
2.5844 |
0.3225 |
0.5287 |
| H10 |
0.0178 |
-2.6044 |
0.5287 |
|
-2.5844 |
-0.3225 |
0.5287 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3578 |
1.4271 |
2.4669 |
1.0923 |
2.1332 |
2.0833 |
2.6548 |
2.0901 |
3.2523 |
| C2 |
1.3578 |
| 2.4669 |
1.4271 |
2.1332 |
1.0923 |
2.6548 |
2.0833 |
3.2523 |
2.0901 |
| N3 |
1.4271 |
2.4669 |
| 3.7839 |
2.1249 |
2.7408 |
1.0142 |
4.0585 |
1.0130 |
4.5247 |
| N4 |
2.4669 |
1.4271 |
3.7839 |
| 2.7408 |
2.1249 |
4.0585 |
1.0142 |
4.5247 |
1.0130 |
| H5 |
1.0923 |
2.1332 |
2.1249 |
2.7408 |
| 3.1054 |
3.0022 |
2.5070 |
2.4708 |
3.5671 |
| H6 |
2.1332 |
1.0923 |
2.7408 |
2.1249 |
3.1054 |
| 2.5070 |
3.0022 |
3.5671 |
2.4708 |
| H7 |
2.0833 |
2.6548 |
1.0142 |
4.0585 |
3.0022 |
2.5070 |
| 4.5383 |
1.6964 |
4.7082 |
| H8 |
2.6548 |
2.0833 |
4.0585 |
1.0142 |
2.5070 |
3.0022 |
4.5383 |
| 4.7082 |
1.6964 |
| H9 |
2.0901 |
3.2523 |
1.0130 |
4.5247 |
2.4708 |
3.5671 |
1.6964 |
4.7082 |
| 5.2089 |
| H10 |
3.2523 |
2.0901 |
4.5247 |
1.0130 |
3.5671 |
2.4708 |
4.7082 |
1.6964 |
5.2089 |
|
Maximum atom distance is 5.2089Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.685 |
|
C2 |
C1 |
N3 |
124.685 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.681 |
|
C1 |
N3 |
H7 |
116.133 |
|
C1 |
N3 |
H9 |
116.850 |
|
C2 |
C1 |
H5 |
120.681 |
|
C2 |
N4 |
H8 |
116.133 |
|
C2 |
N4 |
H10 |
116.850 |
|
N3 |
C1 |
H5 |
114.347 |
|
N4 |
C2 |
H6 |
114.347 |
|
H7 |
N3 |
H9 |
113.610 |
|
H8 |
N4 |
H10 |
113.610 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.