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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=
B3LYP/LANL2DZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3186 |
0.5996 |
0.0511 |
|
0.5547 |
0.3917 |
0.0511 |
| C2 |
-0.3186 |
-0.5996 |
0.0511 |
|
-0.5547 |
-0.3917 |
0.0511 |
| N3 |
-0.3186 |
1.8604 |
-0.0811 |
|
1.8857 |
-0.0814 |
-0.0811 |
| N4 |
0.3186 |
-1.8604 |
-0.0811 |
|
-1.8857 |
0.0814 |
-0.0811 |
| H5 |
1.4077 |
0.6441 |
0.0609 |
|
0.4614 |
1.4777 |
0.0609 |
| H6 |
-1.4077 |
-0.6441 |
0.0609 |
|
-0.4614 |
-1.4777 |
0.0609 |
| H7 |
-1.3195 |
1.8788 |
-0.2286 |
|
2.0302 |
-1.0719 |
-0.2286 |
| H8 |
1.3195 |
-1.8788 |
-0.2286 |
|
-2.0302 |
1.0719 |
-0.2286 |
| H9 |
0.0642 |
2.6458 |
0.4288 |
|
2.6165 |
0.3974 |
0.4288 |
| H10 |
-0.0642 |
-2.6458 |
0.4288 |
|
-2.6165 |
-0.3974 |
0.4288 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3580 |
1.4188 |
2.4636 |
1.0901 |
2.1277 |
2.0970 |
2.6875 |
2.0962 |
3.2896 |
| C2 |
1.3580 |
| 2.4636 |
1.4188 |
2.1277 |
1.0901 |
2.6875 |
2.0970 |
3.2896 |
2.0962 |
| N3 |
1.4188 |
2.4636 |
| 3.7749 |
2.1165 |
2.7347 |
1.0118 |
4.0849 |
1.0116 |
4.5420 |
| N4 |
2.4636 |
1.4188 |
3.7749 |
| 2.7347 |
2.1165 |
4.0849 |
1.0118 |
4.5420 |
1.0116 |
| H5 |
1.0901 |
2.1277 |
2.1165 |
2.7347 |
| 3.0962 |
3.0076 |
2.5409 |
2.4387 |
3.6228 |
| H6 |
2.1277 |
1.0901 |
2.7347 |
2.1165 |
3.0962 |
| 2.5409 |
3.0076 |
3.6228 |
2.4387 |
| H7 |
2.0970 |
2.6875 |
1.0118 |
4.0849 |
3.0076 |
2.5409 |
| 4.5916 |
1.7132 |
4.7412 |
| H8 |
2.6875 |
2.0970 |
4.0849 |
1.0118 |
2.5409 |
3.0076 |
4.5916 |
| 4.7412 |
1.7132 |
| H9 |
2.0962 |
3.2896 |
1.0116 |
4.5420 |
2.4387 |
3.6228 |
1.7132 |
4.7412 |
| 5.2931 |
| H10 |
3.2896 |
2.0962 |
4.5420 |
1.0116 |
3.6228 |
2.4387 |
4.7412 |
1.7132 |
5.2931 |
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Maximum atom distance is 5.2931Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.032 |
|
C2 |
C1 |
N3 |
125.032 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.317 |
|
C1 |
N3 |
H7 |
118.290 |
|
C1 |
N3 |
H9 |
118.226 |
|
C2 |
C1 |
H5 |
120.317 |
|
C2 |
N4 |
H8 |
118.290 |
|
C2 |
N4 |
H10 |
118.226 |
|
N3 |
C1 |
H5 |
114.412 |
|
N4 |
C2 |
H6 |
114.412 |
|
H7 |
N3 |
H9 |
115.699 |
|
H8 |
N4 |
H10 |
115.699 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.