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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=
B3PW91/daug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3113 |
0.5897 |
0.0355 |
|
0.5453 |
0.3837 |
0.0355 |
| C2 |
-0.3113 |
-0.5897 |
0.0355 |
|
-0.5453 |
-0.3837 |
0.0355 |
| N3 |
-0.3113 |
1.8439 |
-0.1069 |
|
1.8685 |
-0.0745 |
-0.1069 |
| N4 |
0.3113 |
-1.8439 |
-0.1069 |
|
-1.8685 |
0.0745 |
-0.1069 |
| H5 |
1.3970 |
0.6326 |
0.0369 |
|
0.4500 |
1.4661 |
0.0369 |
| H6 |
-1.3970 |
-0.6326 |
0.0369 |
|
-0.4500 |
-1.4661 |
0.0369 |
| H7 |
-1.3187 |
1.7956 |
-0.0477 |
|
1.9486 |
-1.0799 |
-0.0477 |
| H8 |
1.3187 |
-1.7956 |
-0.0477 |
|
-1.9486 |
1.0799 |
-0.0477 |
| H9 |
0.0320 |
2.5345 |
0.5459 |
|
2.5099 |
0.3538 |
0.5459 |
| H10 |
-0.0320 |
-2.5345 |
0.5459 |
|
-2.5099 |
-0.3538 |
0.5459 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3336 |
1.4075 |
2.4377 |
1.0866 |
2.1006 |
2.0293 |
2.5906 |
2.0300 |
3.1841 |
| C2 |
1.3336 |
| 2.4377 |
1.4075 |
2.1006 |
1.0866 |
2.5906 |
2.0293 |
3.1841 |
2.0300 |
| N3 |
1.4075 |
2.4377 |
| 3.7400 |
2.0991 |
2.7079 |
1.0103 |
3.9883 |
1.0104 |
4.4355 |
| N4 |
2.4377 |
1.4075 |
3.7400 |
| 2.7079 |
2.0991 |
3.9883 |
1.0103 |
4.4355 |
1.0104 |
| H5 |
1.0866 |
2.1006 |
2.0991 |
2.7079 |
| 3.0672 |
2.9555 |
2.4309 |
2.3957 |
3.5116 |
| H6 |
2.1006 |
1.0866 |
2.7079 |
2.0991 |
3.0672 |
| 2.4309 |
2.9555 |
3.5116 |
2.3957 |
| H7 |
2.0293 |
2.5906 |
1.0103 |
3.9883 |
2.9555 |
2.4309 |
| 4.4556 |
1.6501 |
4.5560 |
| H8 |
2.5906 |
2.0293 |
3.9883 |
1.0103 |
2.4309 |
2.9555 |
4.4556 |
| 4.5560 |
1.6501 |
| H9 |
2.0300 |
3.1841 |
1.0104 |
4.4355 |
2.3957 |
3.5116 |
1.6501 |
4.5560 |
| 5.0693 |
| H10 |
3.1841 |
2.0300 |
4.4355 |
1.0104 |
3.5116 |
2.3957 |
4.5560 |
1.6501 |
5.0693 |
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Maximum atom distance is 5.0693Å
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 |
120.098 |
|
C1 |
N3 |
H7 |
113.113 |
|
C1 |
N3 |
H9 |
113.164 |
|
C2 |
C1 |
H5 |
120.098 |
|
C2 |
N4 |
H8 |
113.113 |
|
C2 |
N4 |
H10 |
113.164 |
|
N3 |
C1 |
H5 |
114.012 |
|
N4 |
C2 |
H6 |
114.012 |
|
H7 |
N3 |
H9 |
109.494 |
|
H8 |
N4 |
H10 |
109.494 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.