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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=
BLYP/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3143 |
0.5948 |
0.0441 |
|
0.5500 |
0.3872 |
0.0441 |
| C2 |
-0.3143 |
-0.5948 |
0.0441 |
|
-0.5500 |
-0.3872 |
0.0441 |
| N3 |
-0.3143 |
1.8627 |
-0.1142 |
|
1.8876 |
-0.0751 |
-0.1142 |
| N4 |
0.3143 |
-1.8627 |
-0.1142 |
|
-1.8876 |
0.0751 |
-0.1142 |
| H5 |
1.4045 |
0.6434 |
0.0468 |
|
0.4598 |
1.4748 |
0.0468 |
| H6 |
-1.4045 |
-0.6434 |
0.0468 |
|
-0.4598 |
-1.4748 |
0.0468 |
| H7 |
-1.3303 |
1.8155 |
-0.0528 |
|
1.9698 |
-1.0890 |
-0.0528 |
| H8 |
1.3303 |
-1.8155 |
-0.0528 |
|
-1.9698 |
1.0890 |
-0.0528 |
| H9 |
0.0292 |
2.5641 |
0.5406 |
|
2.5396 |
0.3546 |
0.5406 |
| H10 |
-0.0292 |
-2.5641 |
0.5406 |
|
-2.5396 |
-0.3546 |
0.5406 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3454 |
1.4240 |
2.4626 |
1.0913 |
2.1183 |
2.0504 |
2.6175 |
2.0508 |
3.2160 |
| C2 |
1.3454 |
| 2.4626 |
1.4240 |
2.1183 |
1.0913 |
2.6175 |
2.0504 |
3.2160 |
2.0508 |
| N3 |
1.4240 |
2.4626 |
| 3.7781 |
2.1135 |
2.7377 |
1.0190 |
4.0296 |
1.0191 |
4.4841 |
| N4 |
2.4626 |
1.4240 |
3.7781 |
| 2.7377 |
2.1135 |
4.0296 |
1.0190 |
4.4841 |
1.0191 |
| H5 |
1.0913 |
2.1183 |
2.1135 |
2.7377 |
| 3.0897 |
2.9771 |
2.4620 |
2.4133 |
3.5479 |
| H6 |
2.1183 |
1.0913 |
2.7377 |
2.1135 |
3.0897 |
| 2.4620 |
2.9771 |
3.5479 |
2.4133 |
| H7 |
2.0504 |
2.6175 |
1.0190 |
4.0296 |
2.9771 |
2.4620 |
| 4.5015 |
1.6616 |
4.6071 |
| H8 |
2.6175 |
2.0504 |
4.0296 |
1.0190 |
2.4620 |
2.9771 |
4.5015 |
| 4.6071 |
1.6616 |
| H9 |
2.0508 |
3.2160 |
1.0191 |
4.4841 |
2.4133 |
3.5479 |
1.6616 |
4.6071 |
| 5.1285 |
| H10 |
3.2160 |
2.0508 |
4.4841 |
1.0191 |
3.5479 |
2.4133 |
4.6071 |
1.6616 |
5.1285 |
|
Maximum atom distance is 5.1285Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.528 |
|
C2 |
C1 |
N3 |
125.528 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.404 |
|
C1 |
N3 |
H7 |
113.085 |
|
C1 |
N3 |
H9 |
113.116 |
|
C2 |
C1 |
H5 |
120.404 |
|
C2 |
N4 |
H8 |
113.085 |
|
C2 |
N4 |
H10 |
113.116 |
|
N3 |
C1 |
H5 |
113.673 |
|
N4 |
C2 |
H6 |
113.673 |
|
H7 |
N3 |
H9 |
109.221 |
|
H8 |
N4 |
H10 |
109.221 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.