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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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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
B3LYPultrafine/aug-cc-pVTZ
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3119 |
0.5894 |
0.0362 |
|
0.6244 |
0.2342 |
0.0362 |
C2 |
-0.3119 |
-0.5894 |
0.0362 |
|
-0.6244 |
-0.2342 |
0.0362 |
N3 |
-0.3119 |
1.8486 |
-0.1064 |
|
1.7938 |
-0.5449 |
-0.1064 |
N4 |
0.3119 |
-1.8486 |
-0.1064 |
|
-1.7938 |
0.5449 |
-0.1064 |
H5 |
1.3960 |
0.6338 |
0.0385 |
|
0.8065 |
1.3039 |
0.0385 |
H6 |
-1.3960 |
-0.6338 |
0.0385 |
|
-0.8065 |
-1.3039 |
0.0385 |
H7 |
-1.3203 |
1.8045 |
-0.0549 |
|
1.6216 |
-1.5395 |
-0.0549 |
H8 |
1.3203 |
-1.8045 |
-0.0549 |
|
-1.6216 |
1.5395 |
-0.0549 |
H9 |
0.0311 |
2.5415 |
0.5445 |
|
2.5247 |
-0.2930 |
0.5445 |
H10 |
-0.0311 |
-2.5415 |
0.5445 |
|
-2.5247 |
0.2930 |
0.5445 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3337 |
1.4124 |
2.4422 |
1.0851 |
2.1007 |
2.0368 |
2.5993 |
2.0366 |
3.1904 |
C2 |
1.3337 |
| 2.4422 |
1.4124 |
2.1007 |
1.0851 |
2.5993 |
2.0368 |
3.1904 |
2.0366 |
N3 |
1.4124 |
2.4422 |
| 3.7495 |
2.1009 |
2.7127 |
1.0107 |
4.0015 |
1.0107 |
4.4470 |
N4 |
2.4422 |
1.4124 |
3.7495 |
| 2.7127 |
2.1009 |
4.0015 |
1.0107 |
4.4470 |
1.0107 |
H5 |
1.0851 |
2.1007 |
2.1009 |
2.7127 |
| 3.0663 |
2.9594 |
2.4412 |
2.3997 |
3.5178 |
H6 |
2.1007 |
1.0851 |
2.7127 |
2.1009 |
3.0663 |
| 2.4412 |
2.9594 |
3.5178 |
2.3997 |
H7 |
2.0368 |
2.5993 |
1.0107 |
4.0015 |
2.9594 |
2.4412 |
| 4.4719 |
1.6519 |
4.5726 |
H8 |
2.5993 |
2.0368 |
4.0015 |
1.0107 |
2.4412 |
2.9594 |
4.4719 |
| 4.5726 |
1.6519 |
H9 |
2.0366 |
3.1904 |
1.0107 |
4.4470 |
2.3997 |
3.5178 |
1.6519 |
4.5726 |
| 5.0834 |
H10 |
3.1904 |
2.0366 |
4.4470 |
1.0107 |
3.5178 |
2.3997 |
4.5726 |
1.6519 |
5.0834 |
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Maximum atom distance is 5.0834Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
125.554 |
|
C2 |
C1 |
N3 |
125.554 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
120.226 |
|
C1 |
N3 |
H7 |
113.364 |
C1 |
N3 |
H9 |
113.345 |
|
C2 |
C1 |
H5 |
120.226 |
C2 |
N4 |
H8 |
113.364 |
|
C2 |
N4 |
H10 |
113.345 |
N3 |
C1 |
H5 |
113.892 |
|
N4 |
C2 |
H6 |
113.892 |
H7 |
N3 |
H9 |
109.616 |
|
H8 |
N4 |
H10 |
109.616 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.