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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=
MP2=FULL/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3142 |
0.5938 |
0.0405 |
|
0.5484 |
0.3881 |
0.0405 |
| C2 |
-0.3142 |
-0.5938 |
0.0405 |
|
-0.5484 |
-0.3881 |
0.0405 |
| N3 |
-0.3142 |
1.8524 |
-0.1129 |
|
1.8774 |
-0.0729 |
-0.1129 |
| N4 |
0.3142 |
-1.8524 |
-0.1129 |
|
-1.8774 |
0.0729 |
-0.1129 |
| H5 |
1.4024 |
0.6368 |
0.0377 |
|
0.4508 |
1.4727 |
0.0377 |
| H6 |
-1.4024 |
-0.6368 |
0.0377 |
|
-0.4508 |
-1.4727 |
0.0377 |
| H7 |
-1.3218 |
1.7712 |
-0.0765 |
|
1.9268 |
-1.0826 |
-0.0765 |
| H8 |
1.3218 |
-1.7712 |
-0.0765 |
|
-1.9268 |
1.0826 |
-0.0765 |
| H9 |
-0.0075 |
2.5152 |
0.5864 |
|
2.4952 |
0.3167 |
0.5864 |
| H10 |
0.0075 |
-2.5152 |
0.5864 |
|
-2.4952 |
-0.3167 |
0.5864 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3437 |
1.4151 |
2.4510 |
1.0890 |
2.1121 |
2.0191 |
2.5734 |
2.0232 |
3.1714 |
| C2 |
1.3437 |
| 2.4510 |
1.4151 |
2.1121 |
1.0890 |
2.5734 |
2.0191 |
3.1714 |
2.0232 |
| N3 |
1.4151 |
2.4510 |
| 3.7577 |
2.1088 |
2.7208 |
1.0116 |
3.9760 |
1.0112 |
4.4349 |
| N4 |
2.4510 |
1.4151 |
3.7577 |
| 2.7208 |
2.1088 |
3.9760 |
1.0116 |
4.4349 |
1.0112 |
| H5 |
1.0890 |
2.1121 |
2.1088 |
2.7208 |
| 3.0804 |
2.9532 |
2.4121 |
2.4119 |
3.4903 |
| H6 |
2.1121 |
1.0890 |
2.7208 |
2.1088 |
3.0804 |
| 2.4121 |
2.9532 |
3.4903 |
2.4119 |
| H7 |
2.0191 |
2.5734 |
1.0116 |
3.9760 |
2.9532 |
2.4121 |
| 4.4202 |
1.6494 |
4.5365 |
| H8 |
2.5734 |
2.0191 |
3.9760 |
1.0116 |
2.4121 |
2.9532 |
4.4202 |
| 4.5365 |
1.6494 |
| H9 |
2.0232 |
3.1714 |
1.0112 |
4.4349 |
2.4119 |
3.4903 |
1.6494 |
4.5365 |
| 5.0304 |
| H10 |
3.1714 |
2.0232 |
4.4349 |
1.0112 |
3.4903 |
2.4119 |
4.5365 |
1.6494 |
5.0304 |
|
Maximum atom distance is 5.0304Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.340 |
|
C2 |
C1 |
N3 |
125.340 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.147 |
|
C1 |
N3 |
H7 |
111.537 |
|
C1 |
N3 |
H9 |
111.917 |
|
C2 |
C1 |
H5 |
120.147 |
|
C2 |
N4 |
H8 |
111.537 |
|
C2 |
N4 |
H10 |
111.917 |
|
N3 |
C1 |
H5 |
114.102 |
|
N4 |
C2 |
H6 |
114.102 |
|
H7 |
N3 |
H9 |
109.257 |
|
H8 |
N4 |
H10 |
109.257 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.