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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=
B2PLYP=FULL/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3122 |
0.5924 |
0.0404 |
|
0.5475 |
0.3855 |
0.0404 |
| C2 |
-0.3122 |
-0.5924 |
0.0404 |
|
-0.5475 |
-0.3855 |
0.0404 |
| N3 |
-0.3122 |
1.8538 |
-0.1126 |
|
1.8785 |
-0.0720 |
-0.1126 |
| N4 |
0.3122 |
-1.8538 |
-0.1126 |
|
-1.8785 |
0.0720 |
-0.1126 |
| H5 |
1.3989 |
0.6380 |
0.0397 |
|
0.4535 |
1.4691 |
0.0397 |
| H6 |
-1.3989 |
-0.6380 |
0.0397 |
|
-0.4535 |
-1.4691 |
0.0397 |
| H7 |
-1.3209 |
1.7838 |
-0.0778 |
|
1.9384 |
-1.0814 |
-0.0778 |
| H8 |
1.3209 |
-1.7838 |
-0.0778 |
|
-1.9384 |
1.0814 |
-0.0778 |
| H9 |
-0.0041 |
2.5197 |
0.5841 |
|
2.4995 |
0.3189 |
0.5841 |
| H10 |
0.0041 |
-2.5197 |
0.5841 |
|
-2.4995 |
-0.3189 |
0.5841 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3392 |
1.4158 |
2.4509 |
1.0877 |
2.1075 |
2.0249 |
2.5841 |
2.0274 |
3.1742 |
| C2 |
1.3392 |
| 2.4509 |
1.4158 |
2.1075 |
1.0877 |
2.5841 |
2.0249 |
3.1742 |
2.0274 |
| N3 |
1.4158 |
2.4509 |
| 3.7598 |
2.1045 |
2.7227 |
1.0117 |
3.9875 |
1.0118 |
4.4399 |
| N4 |
2.4509 |
1.4158 |
3.7598 |
| 2.7227 |
2.1045 |
3.9875 |
1.0117 |
4.4399 |
1.0118 |
| H5 |
1.0877 |
2.1075 |
2.1045 |
2.7227 |
| 3.0750 |
2.9536 |
2.4259 |
2.4094 |
3.4947 |
| H6 |
2.1075 |
1.0877 |
2.7227 |
2.1045 |
3.0750 |
| 2.4259 |
2.9536 |
3.4947 |
2.4094 |
| H7 |
2.0249 |
2.5841 |
1.0117 |
3.9875 |
2.9536 |
2.4259 |
| 4.4392 |
1.6473 |
4.5512 |
| H8 |
2.5841 |
2.0249 |
3.9875 |
1.0117 |
2.4259 |
2.9536 |
4.4392 |
| 4.5512 |
1.6473 |
| H9 |
2.0274 |
3.1742 |
1.0118 |
4.4399 |
2.4094 |
3.4947 |
1.6473 |
4.5512 |
| 5.0394 |
| H10 |
3.1742 |
2.0274 |
4.4399 |
1.0118 |
3.4947 |
2.4094 |
4.5512 |
1.6473 |
5.0394 |
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Maximum atom distance is 5.0394Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.639 |
|
C2 |
C1 |
N3 |
125.639 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.193 |
|
C1 |
N3 |
H7 |
111.981 |
|
C1 |
N3 |
H9 |
112.194 |
|
C2 |
C1 |
H5 |
120.193 |
|
C2 |
N4 |
H8 |
111.981 |
|
C2 |
N4 |
H10 |
112.194 |
|
N3 |
C1 |
H5 |
113.774 |
|
N4 |
C2 |
H6 |
113.774 |
|
H7 |
N3 |
H9 |
108.994 |
|
H8 |
N4 |
H10 |
108.994 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.