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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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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
MP2/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3149 |
0.5906 |
0.0343 |
|
0.6264 |
0.2359 |
0.0343 |
| C2 |
-0.3149 |
-0.5906 |
0.0343 |
|
-0.6264 |
-0.2359 |
0.0343 |
| N3 |
-0.3149 |
1.8482 |
-0.1121 |
|
1.7920 |
-0.5511 |
-0.1121 |
| N4 |
0.3149 |
-1.8482 |
-0.1121 |
|
-1.7920 |
0.5511 |
-0.1121 |
| H5 |
1.3981 |
0.6266 |
0.0355 |
|
0.8020 |
1.3053 |
0.0355 |
| H6 |
-1.3981 |
-0.6266 |
0.0355 |
|
-0.8020 |
-1.3053 |
0.0355 |
| H7 |
-1.3208 |
1.7643 |
-0.0519 |
|
1.5788 |
-1.5377 |
-0.0519 |
| H8 |
1.3208 |
-1.7643 |
-0.0519 |
|
-1.5788 |
1.5377 |
-0.0519 |
| H9 |
-0.0094 |
2.5022 |
0.5955 |
|
2.4800 |
-0.3327 |
0.5955 |
| H10 |
0.0094 |
-2.5022 |
0.5955 |
|
-2.4800 |
0.3327 |
0.5955 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3386 |
1.4140 |
2.4432 |
1.0838 |
2.1013 |
2.0150 |
2.5622 |
2.0184 |
3.1581 |
| C2 |
1.3386 |
| 2.4432 |
1.4140 |
2.1013 |
1.0838 |
2.5622 |
2.0150 |
3.1581 |
2.0184 |
| N3 |
1.4140 |
2.4432 |
| 3.7496 |
2.1091 |
2.7054 |
1.0112 |
3.9659 |
1.0108 |
4.4194 |
| N4 |
2.4432 |
1.4140 |
3.7496 |
| 2.7054 |
2.1091 |
3.9659 |
1.0112 |
4.4194 |
1.0108 |
| H5 |
1.0838 |
2.1013 |
2.1091 |
2.7054 |
| 3.0641 |
2.9486 |
2.3937 |
2.4109 |
3.4686 |
| H6 |
2.1013 |
1.0838 |
2.7054 |
2.1091 |
3.0641 |
| 2.3937 |
2.9486 |
3.4686 |
2.4109 |
| H7 |
2.0150 |
2.5622 |
1.0112 |
3.9659 |
2.9486 |
2.3937 |
| 4.4078 |
1.6381 |
4.5156 |
| H8 |
2.5622 |
2.0150 |
3.9659 |
1.0112 |
2.3937 |
2.9486 |
4.4078 |
| 4.5156 |
1.6381 |
| H9 |
2.0184 |
3.1581 |
1.0108 |
4.4194 |
2.4109 |
3.4686 |
1.6381 |
4.5156 |
| 5.0044 |
| H10 |
3.1581 |
2.0184 |
4.4194 |
1.0108 |
3.4686 |
2.4109 |
4.5156 |
1.6381 |
5.0044 |
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Maximum atom distance is 5.0044Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.120 |
|
C2 |
C1 |
N3 |
125.120 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.963 |
|
C1 |
N3 |
H7 |
111.289 |
|
C1 |
N3 |
H9 |
111.615 |
|
C2 |
C1 |
H5 |
119.963 |
|
C2 |
N4 |
H8 |
111.289 |
|
C2 |
N4 |
H10 |
111.615 |
|
N3 |
C1 |
H5 |
114.565 |
|
N4 |
C2 |
H6 |
114.565 |
|
H7 |
N3 |
H9 |
108.218 |
|
H8 |
N4 |
H10 |
108.218 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.