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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=
wB97X-D/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3131 |
0.5912 |
0.0370 |
|
0.6266 |
0.2344 |
0.0370 |
| C2 |
-0.3131 |
-0.5912 |
0.0370 |
|
-0.6266 |
-0.2344 |
0.0370 |
| N3 |
-0.3131 |
1.8490 |
-0.0819 |
|
1.7934 |
-0.5482 |
-0.0819 |
| N4 |
0.3131 |
-1.8490 |
-0.0819 |
|
-1.7934 |
0.5482 |
-0.0819 |
| H5 |
1.3993 |
0.6300 |
0.0452 |
|
0.8047 |
1.3067 |
0.0452 |
| H6 |
-1.3993 |
-0.6300 |
0.0452 |
|
-0.8047 |
-1.3067 |
0.0452 |
| H7 |
-1.3207 |
1.8535 |
-0.1817 |
|
1.6683 |
-1.5480 |
-0.1817 |
| H8 |
1.3207 |
-1.8535 |
-0.1817 |
|
-1.6683 |
1.5480 |
-0.1817 |
| H9 |
0.0565 |
2.5998 |
0.4878 |
|
2.5855 |
-0.2782 |
0.4878 |
| H10 |
-0.0565 |
-2.5998 |
0.4878 |
|
-2.5855 |
0.2782 |
0.4878 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3380 |
1.4100 |
2.4432 |
1.0870 |
2.1033 |
2.0761 |
2.6533 |
2.0745 |
3.2439 |
| C2 |
1.3380 |
| 2.4432 |
1.4100 |
2.1033 |
1.0870 |
2.6533 |
2.0761 |
3.2439 |
2.0745 |
| N3 |
1.4100 |
2.4432 |
| 3.7507 |
2.1058 |
2.7096 |
1.0126 |
4.0482 |
1.0123 |
4.4925 |
| N4 |
2.4432 |
1.4100 |
3.7507 |
| 2.7096 |
2.1058 |
4.0482 |
1.0126 |
4.4925 |
1.0123 |
| H5 |
1.0870 |
2.1033 |
2.1058 |
2.7096 |
| 3.0692 |
2.9911 |
2.4951 |
2.4247 |
3.5703 |
| H6 |
2.1033 |
1.0870 |
2.7096 |
2.1058 |
3.0692 |
| 2.4951 |
2.9911 |
3.5703 |
2.4247 |
| H7 |
2.0761 |
2.6533 |
1.0126 |
4.0482 |
2.9911 |
2.4951 |
| 4.5518 |
1.7035 |
4.6775 |
| H8 |
2.6533 |
2.0761 |
4.0482 |
1.0126 |
2.4951 |
2.9911 |
4.5518 |
| 4.6775 |
1.7035 |
| H9 |
2.0745 |
3.2439 |
1.0123 |
4.4925 |
2.4247 |
3.5703 |
1.7035 |
4.6775 |
| 5.2009 |
| H10 |
3.2439 |
2.0745 |
4.4925 |
1.0123 |
3.5703 |
2.4247 |
4.6775 |
1.7035 |
5.2009 |
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Maximum atom distance is 5.2009Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.490 |
|
C2 |
C1 |
N3 |
125.490 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.943 |
|
C1 |
N3 |
H7 |
117.009 |
|
C1 |
N3 |
H9 |
116.874 |
|
C2 |
C1 |
H5 |
119.943 |
|
C2 |
N4 |
H8 |
117.009 |
|
C2 |
N4 |
H10 |
116.874 |
|
N3 |
C1 |
H5 |
114.367 |
|
N4 |
C2 |
H6 |
114.367 |
|
H7 |
N3 |
H9 |
114.550 |
|
H8 |
N4 |
H10 |
114.550 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.