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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/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3127 |
0.5899 |
0.0312 |
|
0.5446 |
0.3863 |
0.0312 |
| C2 |
-0.3127 |
-0.5899 |
0.0312 |
|
-0.5446 |
-0.3863 |
0.0312 |
| N3 |
-0.3127 |
1.8461 |
-0.1104 |
|
1.8710 |
-0.0718 |
-0.1104 |
| N4 |
0.3127 |
-1.8461 |
-0.1104 |
|
-1.8710 |
0.0718 |
-0.1104 |
| H5 |
1.3964 |
0.6308 |
0.0324 |
|
0.4453 |
1.4662 |
0.0324 |
| H6 |
-1.3964 |
-0.6308 |
0.0324 |
|
-0.4453 |
-1.4662 |
0.0324 |
| H7 |
-1.3187 |
1.7655 |
-0.0463 |
|
1.9209 |
-1.0798 |
-0.0463 |
| H8 |
1.3187 |
-1.7655 |
-0.0463 |
|
-1.9209 |
1.0798 |
-0.0463 |
| H9 |
-0.0056 |
2.4970 |
0.5995 |
|
2.4769 |
0.3167 |
0.5995 |
| H10 |
0.0056 |
-2.4970 |
0.5995 |
|
-2.4769 |
-0.3167 |
0.5995 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3353 |
1.4105 |
2.4401 |
1.0845 |
2.1003 |
2.0123 |
2.5623 |
2.0153 |
3.1537 |
| C2 |
1.3353 |
| 2.4401 |
1.4105 |
2.1003 |
1.0845 |
2.5623 |
2.0123 |
3.1537 |
2.0153 |
| N3 |
1.4105 |
2.4401 |
| 3.7448 |
2.1020 |
2.7074 |
1.0112 |
3.9634 |
1.0109 |
4.4123 |
| N4 |
2.4401 |
1.4105 |
3.7448 |
| 2.7074 |
2.1020 |
3.9634 |
1.0112 |
4.4123 |
1.0109 |
| H5 |
1.0845 |
2.1003 |
2.1020 |
2.7074 |
| 3.0646 |
2.9437 |
2.3988 |
2.4021 |
3.4697 |
| H6 |
2.1003 |
1.0845 |
2.7074 |
2.1020 |
3.0646 |
| 2.3988 |
2.9437 |
3.4697 |
2.4021 |
| H7 |
2.0123 |
2.5623 |
1.0112 |
3.9634 |
2.9437 |
2.3988 |
| 4.4071 |
1.6359 |
4.5099 |
| H8 |
2.5623 |
2.0123 |
3.9634 |
1.0112 |
2.3988 |
2.9437 |
4.4071 |
| 4.5099 |
1.6359 |
| H9 |
2.0153 |
3.1537 |
1.0109 |
4.4123 |
2.4021 |
3.4697 |
1.6359 |
4.5099 |
| 4.9940 |
| H10 |
3.1537 |
2.0153 |
4.4123 |
1.0109 |
3.4697 |
2.4021 |
4.5099 |
1.6359 |
4.9940 |
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Maximum atom distance is 4.9940Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.393 |
|
C2 |
C1 |
N3 |
125.393 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.096 |
|
C1 |
N3 |
H7 |
111.330 |
|
C1 |
N3 |
H9 |
111.609 |
|
C2 |
C1 |
H5 |
120.096 |
|
C2 |
N4 |
H8 |
111.330 |
|
C2 |
N4 |
H10 |
111.609 |
|
N3 |
C1 |
H5 |
114.180 |
|
N4 |
C2 |
H6 |
114.180 |
|
H7 |
N3 |
H9 |
108.002 |
|
H8 |
N4 |
H10 |
108.002 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.