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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=
BLYP/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3154 |
0.5998 |
0.0498 |
|
0.6352 |
0.2362 |
0.0498 |
| C2 |
-0.3154 |
-0.5998 |
0.0498 |
|
-0.6352 |
-0.2362 |
0.0498 |
| N3 |
-0.3154 |
1.8732 |
-0.1073 |
|
1.8175 |
-0.5523 |
-0.1073 |
| N4 |
0.3154 |
-1.8732 |
-0.1073 |
|
-1.8175 |
0.5523 |
-0.1073 |
| H5 |
1.4100 |
0.6432 |
0.0599 |
|
0.8181 |
1.3162 |
0.0599 |
| H6 |
-1.4100 |
-0.6432 |
0.0599 |
|
-0.8181 |
-1.3162 |
0.0599 |
| H7 |
-1.3437 |
1.8382 |
-0.1460 |
|
1.6514 |
-1.5677 |
-0.1460 |
| H8 |
1.3437 |
-1.8382 |
-0.1460 |
|
-1.6514 |
1.5677 |
-0.1460 |
| H9 |
0.0187 |
2.6038 |
0.5383 |
|
2.5848 |
-0.3143 |
0.5383 |
| H10 |
-0.0187 |
-2.6038 |
0.5383 |
|
-2.5848 |
0.3143 |
0.5383 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3553 |
1.4298 |
2.4779 |
1.0954 |
2.1265 |
2.0797 |
2.6532 |
2.0839 |
3.2577 |
| C2 |
1.3553 |
| 2.4779 |
1.4298 |
2.1265 |
1.0954 |
2.6532 |
2.0797 |
3.2577 |
2.0839 |
| N3 |
1.4298 |
2.4779 |
| 3.7991 |
2.1255 |
2.7492 |
1.0296 |
4.0655 |
1.0306 |
4.5330 |
| N4 |
2.4779 |
1.4298 |
3.7991 |
| 2.7492 |
2.1255 |
4.0655 |
1.0296 |
4.5330 |
1.0306 |
| H5 |
1.0954 |
2.1265 |
2.1255 |
2.7492 |
| 3.0995 |
3.0089 |
2.4908 |
2.4512 |
3.5795 |
| H6 |
2.1265 |
1.0954 |
2.7492 |
2.1255 |
3.0995 |
| 2.4908 |
3.0089 |
3.5795 |
2.4512 |
| H7 |
2.0797 |
2.6532 |
1.0296 |
4.0655 |
3.0089 |
2.4908 |
| 4.5540 |
1.7060 |
4.6857 |
| H8 |
2.6532 |
2.0797 |
4.0655 |
1.0296 |
2.4908 |
3.0089 |
4.5540 |
| 4.6857 |
1.7060 |
| H9 |
2.0839 |
3.2577 |
1.0306 |
4.5330 |
2.4512 |
3.5795 |
1.7060 |
4.6857 |
| 5.2077 |
| H10 |
3.2577 |
2.0839 |
4.5330 |
1.0306 |
3.5795 |
2.4512 |
4.6857 |
1.7060 |
5.2077 |
|
Maximum atom distance is 5.2077Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.653 |
|
C2 |
C1 |
N3 |
125.653 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.013 |
|
C1 |
N3 |
H7 |
114.493 |
|
C1 |
N3 |
H9 |
114.805 |
|
C2 |
C1 |
H5 |
120.013 |
|
C2 |
N4 |
H8 |
114.493 |
|
C2 |
N4 |
H10 |
114.805 |
|
N3 |
C1 |
H5 |
113.990 |
|
N4 |
C2 |
H6 |
113.990 |
|
H7 |
N3 |
H9 |
111.800 |
|
H8 |
N4 |
H10 |
111.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.