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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=
B2PLYP/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3151 |
0.5931 |
0.0402 |
|
0.5477 |
0.3887 |
0.0402 |
| C2 |
-0.3151 |
-0.5931 |
0.0402 |
|
-0.5477 |
-0.3887 |
0.0402 |
| N3 |
-0.3151 |
1.8611 |
-0.0958 |
|
1.8861 |
-0.0733 |
-0.0958 |
| N4 |
0.3151 |
-1.8611 |
-0.0958 |
|
-1.8861 |
0.0733 |
-0.0958 |
| H5 |
1.4006 |
0.6335 |
0.0486 |
|
0.4482 |
1.4704 |
0.0486 |
| H6 |
-1.4006 |
-0.6335 |
0.0486 |
|
-0.4482 |
-1.4704 |
0.0486 |
| H7 |
-1.3299 |
1.8320 |
-0.1648 |
|
1.9877 |
-1.0834 |
-0.1648 |
| H8 |
1.3299 |
-1.8320 |
-0.1648 |
|
-1.9877 |
1.0834 |
-0.1648 |
| H9 |
0.0130 |
2.5800 |
0.5451 |
|
2.5570 |
0.3444 |
0.5451 |
| H10 |
-0.0130 |
-2.5800 |
0.5451 |
|
-2.5570 |
-0.3444 |
0.5451 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3432 |
1.4224 |
2.4579 |
1.0863 |
2.1090 |
2.0695 |
2.6368 |
2.0722 |
3.2297 |
| C2 |
1.3432 |
| 2.4579 |
1.4224 |
2.1090 |
1.0863 |
2.6368 |
2.0695 |
3.2297 |
2.0722 |
| N3 |
1.4224 |
2.4579 |
| 3.7751 |
2.1145 |
2.7243 |
1.0176 |
4.0434 |
1.0175 |
4.4973 |
| N4 |
2.4579 |
1.4224 |
3.7751 |
| 2.7243 |
2.1145 |
4.0434 |
1.0176 |
4.4973 |
1.0175 |
| H5 |
1.0863 |
2.1090 |
2.1145 |
2.7243 |
| 3.0743 |
2.9895 |
2.4757 |
2.4415 |
3.5456 |
| H6 |
2.1090 |
1.0863 |
2.7243 |
2.1145 |
3.0743 |
| 2.4757 |
2.9895 |
3.5456 |
2.4415 |
| H7 |
2.0695 |
2.6368 |
1.0176 |
4.0434 |
2.9895 |
2.4757 |
| 4.5276 |
1.6932 |
4.6588 |
| H8 |
2.6368 |
2.0695 |
4.0434 |
1.0176 |
2.4757 |
2.9895 |
4.5276 |
| 4.6588 |
1.6932 |
| H9 |
2.0722 |
3.2297 |
1.0175 |
4.4973 |
2.4415 |
3.5456 |
1.6932 |
4.6588 |
| 5.1601 |
| H10 |
3.2297 |
2.0722 |
4.4973 |
1.0175 |
3.5456 |
2.4415 |
4.6588 |
1.6932 |
5.1601 |
|
Maximum atom distance is 5.1601Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.408 |
|
C2 |
C1 |
N3 |
125.408 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.107 |
|
C1 |
N3 |
H7 |
115.012 |
|
C1 |
N3 |
H9 |
115.266 |
|
C2 |
C1 |
H5 |
120.107 |
|
C2 |
N4 |
H8 |
115.012 |
|
C2 |
N4 |
H10 |
115.266 |
|
N3 |
C1 |
H5 |
114.223 |
|
N4 |
C2 |
H6 |
114.223 |
|
H7 |
N3 |
H9 |
112.613 |
|
H8 |
N4 |
H10 |
112.613 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.