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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=
CCD/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3147 |
0.5913 |
0.0319 |
|
0.5456 |
0.3886 |
0.0319 |
| C2 |
-0.3147 |
-0.5913 |
0.0319 |
|
-0.5456 |
-0.3886 |
0.0319 |
| N3 |
-0.3147 |
1.8585 |
-0.1089 |
|
1.8836 |
-0.0714 |
-0.1089 |
| N4 |
0.3147 |
-1.8585 |
-0.1089 |
|
-1.8836 |
0.0714 |
-0.1089 |
| H5 |
1.4049 |
0.6368 |
0.0279 |
|
0.4496 |
1.4755 |
0.0279 |
| H6 |
-1.4049 |
-0.6368 |
0.0279 |
|
-0.4496 |
-1.4755 |
0.0279 |
| H7 |
-1.3228 |
1.7739 |
-0.0692 |
|
1.9303 |
-1.0820 |
-0.0692 |
| H8 |
1.3228 |
-1.7739 |
-0.0692 |
|
-1.9303 |
1.0820 |
-0.0692 |
| H9 |
-0.0142 |
2.5024 |
0.6122 |
|
2.4832 |
0.3099 |
0.6122 |
| H10 |
0.0142 |
-2.5024 |
0.6122 |
|
-2.4832 |
-0.3099 |
0.6122 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3397 |
1.4219 |
2.4538 |
1.0911 |
2.1131 |
2.0224 |
2.5731 |
2.0242 |
3.1620 |
| C2 |
1.3397 |
| 2.4538 |
1.4219 |
2.1131 |
1.0911 |
2.5731 |
2.0224 |
3.1620 |
2.0242 |
| N3 |
1.4219 |
2.4538 |
| 3.7699 |
2.1138 |
2.7265 |
1.0124 |
3.9847 |
1.0124 |
4.4323 |
| N4 |
2.4538 |
1.4219 |
3.7699 |
| 2.7265 |
2.1138 |
3.9847 |
1.0124 |
4.4323 |
1.0124 |
| H5 |
1.0911 |
2.1131 |
2.1138 |
2.7265 |
| 3.0849 |
2.9568 |
2.4141 |
2.4157 |
3.4828 |
| H6 |
2.1131 |
1.0911 |
2.7265 |
2.1138 |
3.0849 |
| 2.4141 |
2.9568 |
3.4828 |
2.4157 |
| H7 |
2.0224 |
2.5731 |
1.0124 |
3.9847 |
2.9568 |
2.4141 |
| 4.4257 |
1.6454 |
4.5320 |
| H8 |
2.5731 |
2.0224 |
3.9847 |
1.0124 |
2.4141 |
2.9568 |
4.4257 |
| 4.5320 |
1.6454 |
| H9 |
2.0242 |
3.1620 |
1.0124 |
4.4323 |
2.4157 |
3.4828 |
1.6454 |
4.5320 |
| 5.0049 |
| H10 |
3.1620 |
2.0242 |
4.4323 |
1.0124 |
3.4828 |
2.4157 |
4.5320 |
1.6454 |
5.0049 |
|
Maximum atom distance is 5.0049Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.362 |
|
C2 |
C1 |
N3 |
125.362 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.413 |
|
C1 |
N3 |
H7 |
111.253 |
|
C1 |
N3 |
H9 |
111.403 |
|
C2 |
C1 |
H5 |
120.413 |
|
C2 |
N4 |
H8 |
111.253 |
|
C2 |
N4 |
H10 |
111.403 |
|
N3 |
C1 |
H5 |
113.876 |
|
N4 |
C2 |
H6 |
113.876 |
|
H7 |
N3 |
H9 |
108.709 |
|
H8 |
N4 |
H10 |
108.709 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.