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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=
B3PW91/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3100 |
0.5925 |
0.0416 |
|
0.5482 |
0.3829 |
0.0416 |
| C2 |
-0.3100 |
-0.5925 |
0.0416 |
|
-0.5482 |
-0.3829 |
0.0416 |
| N3 |
-0.3100 |
1.8496 |
-0.1123 |
|
1.8740 |
-0.0721 |
-0.1123 |
| N4 |
0.3100 |
-1.8496 |
-0.1123 |
|
-1.8740 |
0.0721 |
-0.1123 |
| H5 |
1.3989 |
0.6389 |
0.0408 |
|
0.4556 |
1.4688 |
0.0408 |
| H6 |
-1.3989 |
-0.6389 |
0.0408 |
|
-0.4556 |
-1.4688 |
0.0408 |
| H7 |
-1.3200 |
1.7887 |
-0.0800 |
|
1.9421 |
-1.0817 |
-0.0800 |
| H8 |
1.3200 |
-1.7887 |
-0.0800 |
|
-1.9421 |
1.0817 |
-0.0800 |
| H9 |
0.0023 |
2.5240 |
0.5759 |
|
2.5032 |
0.3235 |
0.5759 |
| H10 |
-0.0023 |
-2.5240 |
0.5759 |
|
-2.5032 |
-0.3235 |
0.5759 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3374 |
1.4101 |
2.4469 |
1.0899 |
2.1063 |
2.0255 |
2.5894 |
2.0275 |
3.1773 |
| C2 |
1.3374 |
| 2.4469 |
1.4101 |
2.1063 |
1.0899 |
2.5894 |
2.0255 |
3.1773 |
2.0275 |
| N3 |
1.4101 |
2.4469 |
| 3.7508 |
2.0999 |
2.7206 |
1.0124 |
3.9869 |
1.0129 |
4.4381 |
| N4 |
2.4469 |
1.4101 |
3.7508 |
| 2.7206 |
2.0999 |
3.9869 |
1.0124 |
4.4381 |
1.0129 |
| H5 |
1.0899 |
2.1063 |
2.0999 |
2.7206 |
| 3.0757 |
2.9545 |
2.4318 |
2.4064 |
3.5005 |
| H6 |
2.1063 |
1.0899 |
2.7206 |
2.0999 |
3.0757 |
| 2.4318 |
2.9545 |
3.5005 |
2.4064 |
| H7 |
2.0255 |
2.5894 |
1.0124 |
3.9869 |
2.9545 |
2.4318 |
| 4.4461 |
1.6491 |
4.5570 |
| H8 |
2.5894 |
2.0255 |
3.9869 |
1.0124 |
2.4318 |
2.9545 |
4.4461 |
| 4.5570 |
1.6491 |
| H9 |
2.0275 |
3.1773 |
1.0129 |
4.4381 |
2.4064 |
3.5005 |
1.6491 |
4.5570 |
| 5.0480 |
| H10 |
3.1773 |
2.0275 |
4.4381 |
1.0129 |
3.5005 |
2.4064 |
4.5570 |
1.6491 |
5.0480 |
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Maximum atom distance is 5.0480Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.880 |
|
C2 |
C1 |
N3 |
125.880 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.057 |
|
C1 |
N3 |
H7 |
112.427 |
|
C1 |
N3 |
H9 |
112.572 |
|
C2 |
C1 |
H5 |
120.057 |
|
C2 |
N4 |
H8 |
112.427 |
|
C2 |
N4 |
H10 |
112.572 |
|
N3 |
C1 |
H5 |
113.656 |
|
N4 |
C2 |
H6 |
113.656 |
|
H7 |
N3 |
H9 |
109.025 |
|
H8 |
N4 |
H10 |
109.025 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.