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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=
MP3=FULL/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3156 |
0.5887 |
0.0285 |
|
0.6249 |
0.2359 |
0.0285 |
| C2 |
-0.3156 |
-0.5887 |
0.0285 |
|
-0.6249 |
-0.2359 |
0.0285 |
| N3 |
-0.3156 |
1.8516 |
-0.1080 |
|
1.7944 |
-0.5551 |
-0.1080 |
| N4 |
0.3156 |
-1.8516 |
-0.1080 |
|
-1.7944 |
0.5551 |
-0.1080 |
| H5 |
1.3974 |
0.6319 |
0.0262 |
|
0.8092 |
1.3027 |
0.0262 |
| H6 |
-1.3974 |
-0.6319 |
0.0262 |
|
-0.8092 |
-1.3027 |
0.0262 |
| H7 |
-1.3201 |
1.7659 |
-0.0516 |
|
1.5781 |
-1.5397 |
-0.0516 |
| H8 |
1.3201 |
-1.7659 |
-0.0516 |
|
-1.5781 |
1.5397 |
-0.0516 |
| H9 |
-0.0142 |
2.4941 |
0.6104 |
|
2.4709 |
-0.3403 |
0.6104 |
| H10 |
0.0142 |
-2.4941 |
0.6104 |
|
-2.4709 |
0.3403 |
0.6104 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3360 |
1.4185 |
2.4441 |
1.0826 |
2.1034 |
2.0169 |
2.5612 |
2.0194 |
3.1517 |
| C2 |
1.3360 |
| 2.4441 |
1.4185 |
2.1034 |
1.0826 |
2.5612 |
2.0169 |
3.1517 |
2.0194 |
| N3 |
1.4185 |
2.4441 |
| 3.7567 |
2.1072 |
2.7122 |
1.0097 |
3.9706 |
1.0099 |
4.4171 |
| N4 |
2.4441 |
1.4185 |
3.7567 |
| 2.7122 |
2.1072 |
3.9706 |
1.0097 |
4.4171 |
1.0099 |
| H5 |
1.0826 |
2.1034 |
2.1072 |
2.7122 |
| 3.0672 |
2.9456 |
2.4003 |
2.4087 |
3.4679 |
| H6 |
2.1034 |
1.0826 |
2.7122 |
2.1072 |
3.0672 |
| 2.4003 |
2.9456 |
3.4679 |
2.4087 |
| H7 |
2.0169 |
2.5612 |
1.0097 |
3.9706 |
2.9456 |
2.4003 |
| 4.4096 |
1.6352 |
4.5130 |
| H8 |
2.5612 |
2.0169 |
3.9706 |
1.0097 |
2.4003 |
2.9456 |
4.4096 |
| 4.5130 |
1.6352 |
| H9 |
2.0194 |
3.1517 |
1.0099 |
4.4171 |
2.4087 |
3.4679 |
1.6352 |
4.5130 |
| 4.9884 |
| H10 |
3.1517 |
2.0194 |
4.4171 |
1.0099 |
3.4679 |
2.4087 |
4.5130 |
1.6352 |
4.9884 |
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Maximum atom distance is 4.9884Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.055 |
|
C2 |
C1 |
N3 |
125.055 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.484 |
|
C1 |
N3 |
H7 |
111.210 |
|
C1 |
N3 |
H9 |
111.416 |
|
C2 |
C1 |
H5 |
120.484 |
|
C2 |
N4 |
H8 |
111.210 |
|
C2 |
N4 |
H10 |
111.416 |
|
N3 |
C1 |
H5 |
114.141 |
|
N4 |
C2 |
H6 |
114.141 |
|
H7 |
N3 |
H9 |
108.131 |
|
H8 |
N4 |
H10 |
108.131 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.