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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=
MP2=FULL/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3182 |
0.5945 |
0.0389 |
|
0.6309 |
0.2380 |
0.0389 |
| C2 |
-0.3182 |
-0.5945 |
0.0389 |
|
-0.6309 |
-0.2380 |
0.0389 |
| N3 |
-0.3182 |
1.8729 |
-0.1004 |
|
1.8154 |
-0.5595 |
-0.1004 |
| N4 |
0.3182 |
-1.8729 |
-0.1004 |
|
-1.8154 |
0.5595 |
-0.1004 |
| H5 |
1.4060 |
0.6365 |
0.0449 |
|
0.8143 |
1.3111 |
0.0449 |
| H6 |
-1.4060 |
-0.6365 |
0.0449 |
|
-0.8143 |
-1.3111 |
0.0449 |
| H7 |
-1.3356 |
1.8205 |
-0.1561 |
|
1.6310 |
-1.5614 |
-0.1561 |
| H8 |
1.3356 |
-1.8205 |
-0.1561 |
|
-1.6310 |
1.5614 |
-0.1561 |
| H9 |
-0.0129 |
2.5676 |
0.5802 |
|
2.5440 |
-0.3473 |
0.5802 |
| H10 |
0.0129 |
-2.5676 |
0.5802 |
|
-2.5440 |
0.3473 |
0.5802 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3485 |
1.4348 |
2.4713 |
1.0887 |
2.1186 |
2.0679 |
2.6278 |
2.0726 |
3.2225 |
| C2 |
1.3485 |
| 2.4713 |
1.4348 |
2.1186 |
1.0887 |
2.6278 |
2.0679 |
3.2225 |
2.0726 |
| N3 |
1.4348 |
2.4713 |
| 3.7994 |
2.1266 |
2.7389 |
1.0203 |
4.0471 |
1.0193 |
4.5044 |
| N4 |
2.4713 |
1.4348 |
3.7994 |
| 2.7389 |
2.1266 |
4.0471 |
1.0203 |
4.5044 |
1.0193 |
| H5 |
1.0887 |
2.1186 |
2.1266 |
2.7389 |
| 3.0868 |
2.9931 |
2.4662 |
2.4554 |
3.5346 |
| H6 |
2.1186 |
1.0887 |
2.7389 |
2.1266 |
3.0868 |
| 2.4662 |
2.9931 |
3.5346 |
2.4554 |
| H7 |
2.0679 |
2.6278 |
1.0203 |
4.0471 |
2.9931 |
2.4662 |
| 4.5157 |
1.6881 |
4.6492 |
| H8 |
2.6278 |
2.0679 |
4.0471 |
1.0203 |
2.4662 |
2.9931 |
4.5157 |
| 4.6492 |
1.6881 |
| H9 |
2.0726 |
3.2225 |
1.0193 |
4.5044 |
2.4554 |
3.5346 |
1.6881 |
4.6492 |
| 5.1352 |
| H10 |
3.2225 |
2.0726 |
4.5044 |
1.0193 |
3.5346 |
2.4554 |
4.6492 |
1.6881 |
5.1352 |
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Maximum atom distance is 5.1352Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.189 |
|
C2 |
C1 |
N3 |
125.189 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.370 |
|
C1 |
N3 |
H7 |
113.692 |
|
C1 |
N3 |
H9 |
114.182 |
|
C2 |
C1 |
H5 |
120.370 |
|
C2 |
N4 |
H8 |
113.692 |
|
C2 |
N4 |
H10 |
114.182 |
|
N3 |
C1 |
H5 |
114.160 |
|
N4 |
C2 |
H6 |
114.160 |
|
H7 |
N3 |
H9 |
111.722 |
|
H8 |
N4 |
H10 |
111.722 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.