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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=
MP4/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3201 |
0.5987 |
0.0384 |
|
0.5517 |
0.3957 |
0.0384 |
| C2 |
-0.3201 |
-0.5987 |
0.0384 |
|
-0.5517 |
-0.3957 |
0.0384 |
| N3 |
-0.3201 |
1.8709 |
-0.1157 |
|
1.8967 |
-0.0726 |
-0.1157 |
| N4 |
0.3201 |
-1.8709 |
-0.1157 |
|
-1.8967 |
0.0726 |
-0.1157 |
| H5 |
1.4186 |
0.6431 |
0.0393 |
|
0.4520 |
1.4905 |
0.0393 |
| H6 |
-1.4186 |
-0.6431 |
0.0393 |
|
-0.4520 |
-1.4905 |
0.0393 |
| H7 |
-1.3375 |
1.7830 |
-0.0705 |
|
1.9427 |
-1.0927 |
-0.0705 |
| H8 |
1.3375 |
-1.7830 |
-0.0705 |
|
-1.9427 |
1.0927 |
-0.0705 |
| H9 |
-0.0268 |
2.5269 |
0.6109 |
|
2.5087 |
0.3041 |
0.6109 |
| H10 |
0.0268 |
-2.5269 |
0.6109 |
|
-2.5087 |
-0.3041 |
0.6109 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3579 |
1.4325 |
2.4744 |
1.0993 |
2.1367 |
2.0402 |
2.5923 |
2.0411 |
3.1912 |
| C2 |
1.3579 |
| 2.4744 |
1.4325 |
2.1367 |
1.0993 |
2.5923 |
2.0402 |
3.1912 |
2.0411 |
| N3 |
1.4325 |
2.4744 |
| 3.7961 |
2.1341 |
2.7479 |
1.0222 |
4.0126 |
1.0219 |
4.4709 |
| N4 |
2.4744 |
1.4325 |
3.7961 |
| 2.7479 |
2.1341 |
4.0126 |
1.0222 |
4.4709 |
1.0219 |
| H5 |
1.0993 |
2.1367 |
2.1341 |
2.7479 |
| 3.1151 |
2.9846 |
2.4300 |
2.4422 |
3.5090 |
| H6 |
2.1367 |
1.0993 |
2.7479 |
2.1341 |
3.1151 |
| 2.4300 |
2.9846 |
3.5090 |
2.4422 |
| H7 |
2.0402 |
2.5923 |
1.0222 |
4.0126 |
2.9846 |
2.4300 |
| 4.4579 |
1.6540 |
4.5718 |
| H8 |
2.5923 |
2.0402 |
4.0126 |
1.0222 |
2.4300 |
2.9846 |
4.4579 |
| 4.5718 |
1.6540 |
| H9 |
2.0411 |
3.1912 |
1.0219 |
4.4709 |
2.4422 |
3.5090 |
1.6540 |
4.5718 |
| 5.0541 |
| H10 |
3.1912 |
2.0411 |
4.4709 |
1.0219 |
3.5090 |
2.4422 |
4.5718 |
1.6540 |
5.0541 |
|
Maximum atom distance is 5.0541Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.917 |
|
C2 |
C1 |
N3 |
124.917 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.447 |
|
C1 |
N3 |
H7 |
111.334 |
|
C1 |
N3 |
H9 |
111.428 |
|
C2 |
C1 |
H5 |
120.447 |
|
C2 |
N4 |
H8 |
111.334 |
|
C2 |
N4 |
H10 |
111.428 |
|
N3 |
C1 |
H5 |
114.258 |
|
N4 |
C2 |
H6 |
114.258 |
|
H7 |
N3 |
H9 |
108.024 |
|
H8 |
N4 |
H10 |
108.024 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.