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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=
TPSSh/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3132 |
0.5904 |
0.0401 |
|
0.6256 |
0.2351 |
0.0401 |
| C2 |
-0.3132 |
-0.5904 |
0.0401 |
|
-0.6256 |
-0.2351 |
0.0401 |
| N3 |
-0.3132 |
1.8497 |
-0.1123 |
|
1.7944 |
-0.5472 |
-0.1123 |
| N4 |
0.3132 |
-1.8497 |
-0.1123 |
|
-1.7944 |
0.5472 |
-0.1123 |
| H5 |
1.3985 |
0.6378 |
0.0410 |
|
0.8115 |
1.3055 |
0.0410 |
| H6 |
-1.3985 |
-0.6378 |
0.0410 |
|
-0.8115 |
-1.3055 |
0.0410 |
| H7 |
-1.3227 |
1.7936 |
-0.0475 |
|
1.6097 |
-1.5412 |
-0.0475 |
| H8 |
1.3227 |
-1.7936 |
-0.0475 |
|
-1.6097 |
1.5412 |
-0.0475 |
| H9 |
0.0232 |
2.5371 |
0.5519 |
|
2.5193 |
-0.3015 |
0.5519 |
| H10 |
-0.0232 |
-2.5371 |
0.5519 |
|
-2.5193 |
0.3015 |
0.5519 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3367 |
1.4147 |
2.4449 |
1.0864 |
2.1068 |
2.0325 |
2.5904 |
2.0336 |
3.1870 |
| C2 |
1.3367 |
| 2.4449 |
1.4147 |
2.1068 |
1.0864 |
2.5904 |
2.0325 |
3.1870 |
2.0336 |
| N3 |
1.4147 |
2.4449 |
| 3.7520 |
2.1029 |
2.7183 |
1.0131 |
3.9942 |
1.0134 |
4.4463 |
| N4 |
2.4449 |
1.4147 |
3.7520 |
| 2.7183 |
2.1029 |
3.9942 |
1.0131 |
4.4463 |
1.0134 |
| H5 |
1.0864 |
2.1068 |
2.1029 |
2.7183 |
| 3.0742 |
2.9578 |
2.4342 |
2.4000 |
3.5161 |
| H6 |
2.1068 |
1.0864 |
2.7183 |
2.1029 |
3.0742 |
| 2.4342 |
2.9578 |
3.5161 |
2.4000 |
| H7 |
2.0325 |
2.5904 |
1.0131 |
3.9942 |
2.9578 |
2.4342 |
| 4.4571 |
1.6503 |
4.5610 |
| H8 |
2.5904 |
2.0325 |
3.9942 |
1.0131 |
2.4342 |
2.9578 |
4.4571 |
| 4.5610 |
1.6503 |
| H9 |
2.0336 |
3.1870 |
1.0134 |
4.4463 |
2.4000 |
3.5161 |
1.6503 |
4.5610 |
| 5.0745 |
| H10 |
3.1870 |
2.0336 |
4.4463 |
1.0134 |
3.5161 |
2.4000 |
4.5610 |
1.6503 |
5.0745 |
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Maximum atom distance is 5.0745Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.375 |
|
C2 |
C1 |
N3 |
125.375 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.441 |
|
C1 |
N3 |
H7 |
112.643 |
|
C1 |
N3 |
H9 |
112.722 |
|
C2 |
C1 |
H5 |
120.441 |
|
C2 |
N4 |
H8 |
112.643 |
|
C2 |
N4 |
H10 |
112.722 |
|
N3 |
C1 |
H5 |
113.803 |
|
N4 |
C2 |
H6 |
113.803 |
|
H7 |
N3 |
H9 |
109.049 |
|
H8 |
N4 |
H10 |
109.049 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.