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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/CEP-121G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3161 |
0.5960 |
0.0420 |
|
0.6316 |
0.2372 |
0.0420 |
| C2 |
-0.3161 |
-0.5960 |
0.0420 |
|
-0.6316 |
-0.2372 |
0.0420 |
| N3 |
-0.3161 |
1.8710 |
-0.1168 |
|
1.8153 |
-0.5527 |
-0.1168 |
| N4 |
0.3161 |
-1.8710 |
-0.1168 |
|
-1.8153 |
0.5527 |
-0.1168 |
| H5 |
1.4082 |
0.6419 |
0.0402 |
|
0.8167 |
1.3146 |
0.0402 |
| H6 |
-1.4082 |
-0.6419 |
0.0402 |
|
-0.8167 |
-1.3146 |
0.0402 |
| H7 |
-1.3312 |
1.7896 |
-0.0777 |
|
1.6047 |
-1.5492 |
-0.0777 |
| H8 |
1.3312 |
-1.7896 |
-0.0777 |
|
-1.6047 |
1.5492 |
-0.0777 |
| H9 |
-0.0172 |
2.5294 |
0.6028 |
|
2.5065 |
-0.3405 |
0.6028 |
| H10 |
0.0172 |
-2.5294 |
0.6028 |
|
-2.5065 |
0.3405 |
0.6028 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3493 |
1.4319 |
2.4722 |
1.0931 |
2.1226 |
2.0378 |
2.5955 |
2.0405 |
3.1894 |
| C2 |
1.3493 |
| 2.4722 |
1.4319 |
2.1226 |
1.0931 |
2.5955 |
2.0378 |
3.1894 |
2.0405 |
| N3 |
1.4319 |
2.4722 |
| 3.7951 |
2.1233 |
2.7444 |
1.0192 |
4.0144 |
1.0201 |
4.4713 |
| N4 |
2.4722 |
1.4319 |
3.7951 |
| 2.7444 |
2.1233 |
4.0144 |
1.0192 |
4.4713 |
1.0201 |
| H5 |
1.0931 |
2.1226 |
2.1233 |
2.7444 |
| 3.0952 |
2.9725 |
2.4356 |
2.4313 |
3.5084 |
| H6 |
2.1226 |
1.0931 |
2.7444 |
2.1233 |
3.0952 |
| 2.4356 |
2.9725 |
3.5084 |
2.4313 |
| H7 |
2.0378 |
2.5955 |
1.0192 |
4.0144 |
2.9725 |
2.4356 |
| 4.4610 |
1.6545 |
4.5756 |
| H8 |
2.5955 |
2.0378 |
4.0144 |
1.0192 |
2.4356 |
2.9725 |
4.4610 |
| 4.5756 |
1.6545 |
| H9 |
2.0405 |
3.1894 |
1.0201 |
4.4713 |
2.4313 |
3.5084 |
1.6545 |
4.5756 |
| 5.0590 |
| H10 |
3.1894 |
2.0405 |
4.4713 |
1.0201 |
3.5084 |
2.4313 |
4.5756 |
1.6545 |
5.0590 |
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Maximum atom distance is 5.0590Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.441 |
|
C2 |
C1 |
N3 |
125.441 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.336 |
|
C1 |
N3 |
H7 |
111.369 |
|
C1 |
N3 |
H9 |
111.540 |
|
C2 |
C1 |
H5 |
120.336 |
|
C2 |
N4 |
H8 |
111.369 |
|
C2 |
N4 |
H10 |
111.540 |
|
N3 |
C1 |
H5 |
113.801 |
|
N4 |
C2 |
H6 |
113.801 |
|
H7 |
N3 |
H9 |
108.443 |
|
H8 |
N4 |
H10 |
108.443 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.