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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=
QCISD(T)=FULL/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3187 |
0.5932 |
0.0385 |
|
0.5465 |
0.3935 |
0.0385 |
| C2 |
-0.3187 |
-0.5932 |
0.0385 |
|
-0.5465 |
-0.3935 |
0.0385 |
| N3 |
-0.3187 |
1.8578 |
-0.1117 |
|
1.8835 |
-0.0732 |
-0.1117 |
| N4 |
0.3187 |
-1.8578 |
-0.1117 |
|
-1.8835 |
0.0732 |
-0.1117 |
| H5 |
1.4037 |
0.6403 |
0.0353 |
|
0.4514 |
1.4754 |
0.0353 |
| H6 |
-1.4037 |
-0.6403 |
0.0353 |
|
-0.4514 |
-1.4754 |
0.0353 |
| H7 |
-1.3289 |
1.7817 |
-0.0726 |
|
1.9401 |
-1.0847 |
-0.0726 |
| H8 |
1.3289 |
-1.7817 |
-0.0726 |
|
-1.9401 |
1.0847 |
-0.0726 |
| H9 |
-0.0132 |
2.5245 |
0.5881 |
|
2.5045 |
0.3168 |
0.5881 |
| H10 |
0.0132 |
-2.5245 |
0.5881 |
|
-2.5045 |
-0.3168 |
0.5881 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3468 |
1.4241 |
2.4556 |
1.0861 |
2.1186 |
2.0346 |
2.5832 |
2.0352 |
3.1805 |
| C2 |
1.3468 |
| 2.4556 |
1.4241 |
2.1186 |
1.0861 |
2.5832 |
2.0346 |
3.1805 |
2.0352 |
| N3 |
1.4241 |
2.4556 |
| 3.7699 |
2.1144 |
2.7276 |
1.0138 |
3.9953 |
1.0136 |
4.4502 |
| N4 |
2.4556 |
1.4241 |
3.7699 |
| 2.7276 |
2.1144 |
3.9953 |
1.0138 |
4.4502 |
1.0136 |
| H5 |
1.0861 |
2.1186 |
2.1144 |
2.7276 |
| 3.0858 |
2.9634 |
2.4256 |
2.4215 |
3.5007 |
| H6 |
2.1186 |
1.0861 |
2.7276 |
2.1144 |
3.0858 |
| 2.4256 |
2.9634 |
3.5007 |
2.4215 |
| H7 |
2.0346 |
2.5832 |
1.0138 |
3.9953 |
2.9634 |
2.4256 |
| 4.4455 |
1.6490 |
4.5587 |
| H8 |
2.5832 |
2.0346 |
3.9953 |
1.0138 |
2.4256 |
2.9634 |
4.4455 |
| 4.5587 |
1.6490 |
| H9 |
2.0352 |
3.1805 |
1.0136 |
4.4502 |
2.4215 |
3.5007 |
1.6490 |
4.5587 |
| 5.0490 |
| H10 |
3.1805 |
2.0352 |
4.4502 |
1.0136 |
3.5007 |
2.4215 |
4.5587 |
1.6490 |
5.0490 |
|
Maximum atom distance is 5.0490Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.780 |
|
C2 |
C1 |
N3 |
124.780 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.734 |
|
C1 |
N3 |
H7 |
112.042 |
|
C1 |
N3 |
H9 |
112.109 |
|
C2 |
C1 |
H5 |
120.734 |
|
C2 |
N4 |
H8 |
112.042 |
|
C2 |
N4 |
H10 |
112.109 |
|
N3 |
C1 |
H5 |
114.099 |
|
N4 |
C2 |
H6 |
114.099 |
|
H7 |
N3 |
H9 |
108.849 |
|
H8 |
N4 |
H10 |
108.849 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.