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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=
MP2=FULL/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3278 |
0.5932 |
0.0103 |
|
0.6306 |
0.2485 |
0.0103 |
| C2 |
-0.3278 |
-0.5932 |
0.0103 |
|
-0.6306 |
-0.2485 |
0.0103 |
| N3 |
-0.3278 |
1.9084 |
-0.1238 |
|
1.8501 |
-0.5714 |
-0.1238 |
| N4 |
0.3278 |
-1.9084 |
-0.1238 |
|
-1.8501 |
0.5714 |
-0.1238 |
| H5 |
1.4289 |
0.6307 |
0.0005 |
|
0.8098 |
1.3355 |
0.0005 |
| H6 |
-1.4289 |
-0.6307 |
0.0005 |
|
-0.8098 |
-1.3355 |
0.0005 |
| H7 |
-1.3385 |
1.7618 |
0.1469 |
|
1.5743 |
-1.5547 |
0.1469 |
| H8 |
1.3385 |
-1.7618 |
0.1469 |
|
-1.5743 |
1.5547 |
0.1469 |
| H9 |
0.0500 |
2.5121 |
0.6576 |
|
2.4976 |
-0.2747 |
0.6576 |
| H10 |
-0.0500 |
-2.5121 |
0.6576 |
|
-2.4976 |
0.2747 |
0.6576 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3555 |
1.4757 |
2.5052 |
1.1017 |
2.1410 |
2.0398 |
2.5663 |
2.0441 |
3.1945 |
| C2 |
1.3555 |
| 2.5052 |
1.4757 |
2.1410 |
1.1017 |
2.5663 |
2.0398 |
3.1945 |
2.0441 |
| N3 |
1.4757 |
2.5052 |
| 3.8727 |
2.1758 |
2.7703 |
1.0566 |
4.0398 |
1.0573 |
4.4977 |
| N4 |
2.5052 |
1.4757 |
3.8727 |
| 2.7703 |
2.1758 |
4.0398 |
1.0566 |
4.4977 |
1.0573 |
| H5 |
1.1017 |
2.1410 |
2.1758 |
2.7703 |
| 3.1237 |
2.9932 |
2.3986 |
2.4234 |
3.5350 |
| H6 |
2.1410 |
1.1017 |
2.7703 |
2.1758 |
3.1237 |
| 2.3986 |
2.9932 |
3.5350 |
2.4234 |
| H7 |
2.0398 |
2.5663 |
1.0566 |
4.0398 |
2.9932 |
2.3986 |
| 4.4251 |
1.6589 |
4.4930 |
| H8 |
2.5663 |
2.0398 |
4.0398 |
1.0566 |
2.3986 |
2.9932 |
4.4251 |
| 4.4930 |
1.6589 |
| H9 |
2.0441 |
3.1945 |
1.0573 |
4.4977 |
2.4234 |
3.5350 |
1.6589 |
4.4930 |
| 5.0253 |
| H10 |
3.1945 |
2.0441 |
4.4977 |
1.0573 |
3.5350 |
2.4234 |
4.4930 |
1.6589 |
5.0253 |
|
Maximum atom distance is 5.0253Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.412 |
|
C2 |
C1 |
N3 |
124.412 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.875 |
|
C1 |
N3 |
H7 |
106.143 |
|
C1 |
N3 |
H9 |
106.436 |
|
C2 |
C1 |
H5 |
120.875 |
|
C2 |
N4 |
H8 |
106.143 |
|
C2 |
N4 |
H10 |
106.436 |
|
N3 |
C1 |
H5 |
114.388 |
|
N4 |
C2 |
H6 |
114.388 |
|
H7 |
N3 |
H9 |
103.396 |
|
H8 |
N4 |
H10 |
103.396 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.