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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/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3151 |
0.5926 |
0.0334 |
|
0.5468 |
0.3890 |
0.0334 |
| C2 |
-0.3151 |
-0.5926 |
0.0334 |
|
-0.5468 |
-0.3890 |
0.0334 |
| N3 |
-0.3151 |
1.8604 |
-0.1104 |
|
1.8855 |
-0.0718 |
-0.1104 |
| N4 |
0.3151 |
-1.8604 |
-0.1104 |
|
-1.8855 |
0.0718 |
-0.1104 |
| H5 |
1.4057 |
0.6387 |
0.0301 |
|
0.4516 |
1.4765 |
0.0301 |
| H6 |
-1.4057 |
-0.6387 |
0.0301 |
|
-0.4516 |
-1.4765 |
0.0301 |
| H7 |
-1.3239 |
1.7747 |
-0.0674 |
|
1.9310 |
-1.0832 |
-0.0674 |
| H8 |
1.3239 |
-1.7747 |
-0.0674 |
|
-1.9310 |
1.0832 |
-0.0674 |
| H9 |
-0.0135 |
2.5059 |
0.6101 |
|
2.4866 |
0.3107 |
0.6101 |
| H10 |
0.0135 |
-2.5059 |
0.6101 |
|
-2.4866 |
-0.3107 |
0.6101 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3422 |
1.4231 |
2.4572 |
1.0916 |
2.1159 |
2.0233 |
2.5752 |
2.0251 |
3.1660 |
| C2 |
1.3422 |
| 2.4572 |
1.4231 |
2.1159 |
1.0916 |
2.5752 |
2.0233 |
3.1660 |
2.0251 |
| N3 |
1.4231 |
2.4572 |
| 3.7738 |
2.1150 |
2.7304 |
1.0134 |
3.9877 |
1.0132 |
4.4375 |
| N4 |
2.4572 |
1.4231 |
3.7738 |
| 2.7304 |
2.1150 |
3.9877 |
1.0134 |
4.4375 |
1.0132 |
| H5 |
1.0916 |
2.1159 |
2.1150 |
2.7304 |
| 3.0880 |
2.9581 |
2.4167 |
2.4159 |
3.4876 |
| H6 |
2.1159 |
1.0916 |
2.7304 |
2.1150 |
3.0880 |
| 2.4167 |
2.9581 |
3.4876 |
2.4159 |
| H7 |
2.0233 |
2.5752 |
1.0134 |
3.9877 |
2.9581 |
2.4167 |
| 4.4281 |
1.6464 |
4.5354 |
| H8 |
2.5752 |
2.0233 |
3.9877 |
1.0134 |
2.4167 |
2.9581 |
4.4281 |
| 4.5354 |
1.6464 |
| H9 |
2.0251 |
3.1660 |
1.0132 |
4.4375 |
2.4159 |
3.4876 |
1.6464 |
4.5354 |
| 5.0118 |
| H10 |
3.1660 |
2.0251 |
4.4375 |
1.0132 |
3.4876 |
2.4159 |
4.5354 |
1.6464 |
5.0118 |
|
Maximum atom distance is 5.0118Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.365 |
|
C2 |
C1 |
N3 |
125.365 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.422 |
|
C1 |
N3 |
H7 |
111.168 |
|
C1 |
N3 |
H9 |
111.340 |
|
C2 |
C1 |
H5 |
120.422 |
|
C2 |
N4 |
H8 |
111.168 |
|
C2 |
N4 |
H10 |
111.340 |
|
N3 |
C1 |
H5 |
113.855 |
|
N4 |
C2 |
H6 |
113.855 |
|
H7 |
N3 |
H9 |
108.668 |
|
H8 |
N4 |
H10 |
108.668 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.