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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=
B1B95/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3124 |
0.5914 |
0.0421 |
|
0.6266 |
0.2340 |
0.0421 |
| C2 |
-0.3124 |
-0.5914 |
0.0421 |
|
-0.6266 |
-0.2340 |
0.0421 |
| N3 |
-0.3124 |
1.8459 |
-0.0884 |
|
1.7907 |
-0.5462 |
-0.0884 |
| N4 |
0.3124 |
-1.8459 |
-0.0884 |
|
-1.7907 |
0.5462 |
-0.0884 |
| H5 |
1.3974 |
0.6288 |
0.0515 |
|
0.8026 |
1.3054 |
0.0515 |
| H6 |
-1.3974 |
-0.6288 |
0.0515 |
|
-0.8026 |
-1.3054 |
0.0515 |
| H7 |
-1.3205 |
1.8396 |
-0.1897 |
|
1.6553 |
-1.5453 |
-0.1897 |
| H8 |
1.3205 |
-1.8396 |
-0.1897 |
|
-1.6553 |
1.5453 |
-0.1897 |
| H9 |
0.0366 |
2.5902 |
0.5043 |
|
2.5735 |
-0.2955 |
0.5043 |
| H10 |
-0.0366 |
-2.5902 |
0.5043 |
|
-2.5735 |
0.2955 |
0.5043 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3377 |
1.4074 |
2.4408 |
1.0857 |
2.1006 |
2.0683 |
2.6420 |
2.0699 |
3.2339 |
| C2 |
1.3377 |
| 2.4408 |
1.4074 |
2.1006 |
1.0857 |
2.6420 |
2.0683 |
3.2339 |
2.0699 |
| N3 |
1.4074 |
2.4408 |
| 3.7442 |
2.1034 |
2.7057 |
1.0133 |
4.0323 |
1.0134 |
4.4840 |
| N4 |
2.4408 |
1.4074 |
3.7442 |
| 2.7057 |
2.1034 |
4.0323 |
1.0133 |
4.4840 |
1.0134 |
| H5 |
1.0857 |
2.1006 |
2.1034 |
2.7057 |
| 3.0647 |
2.9852 |
2.4813 |
2.4298 |
3.5529 |
| H6 |
2.1006 |
1.0857 |
2.7057 |
2.1034 |
3.0647 |
| 2.4813 |
2.9852 |
3.5529 |
2.4298 |
| H7 |
2.0683 |
2.6420 |
1.0133 |
4.0323 |
2.9852 |
2.4813 |
| 4.5290 |
1.6991 |
4.6640 |
| H8 |
2.6420 |
2.0683 |
4.0323 |
1.0133 |
2.4813 |
2.9852 |
4.5290 |
| 4.6640 |
1.6991 |
| H9 |
2.0699 |
3.2339 |
1.0134 |
4.4840 |
2.4298 |
3.5529 |
1.6991 |
4.6640 |
| 5.1809 |
| H10 |
3.2339 |
2.0699 |
4.4840 |
1.0134 |
3.5529 |
2.4298 |
4.6640 |
1.6991 |
5.1809 |
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Maximum atom distance is 5.1809Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.509 |
|
C2 |
C1 |
N3 |
125.509 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.810 |
|
C1 |
N3 |
H7 |
116.448 |
|
C1 |
N3 |
H9 |
116.585 |
|
C2 |
C1 |
H5 |
119.810 |
|
C2 |
N4 |
H8 |
116.448 |
|
C2 |
N4 |
H10 |
116.585 |
|
N3 |
C1 |
H5 |
114.440 |
|
N4 |
C2 |
H6 |
114.440 |
|
H7 |
N3 |
H9 |
113.931 |
|
H8 |
N4 |
H10 |
113.931 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.