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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/3-21G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3131 |
0.5936 |
0.0417 |
|
0.5490 |
0.3860 |
0.0417 |
| C2 |
-0.3131 |
-0.5936 |
0.0417 |
|
-0.5490 |
-0.3860 |
0.0417 |
| N3 |
-0.3131 |
1.8573 |
-0.0936 |
|
1.8821 |
-0.0743 |
-0.0936 |
| N4 |
0.3131 |
-1.8573 |
-0.0936 |
|
-1.8821 |
0.0743 |
-0.0936 |
| H5 |
1.4003 |
0.6331 |
0.0515 |
|
0.4499 |
1.4694 |
0.0515 |
| H6 |
-1.4003 |
-0.6331 |
0.0515 |
|
-0.4499 |
-1.4694 |
0.0515 |
| H7 |
-1.3283 |
1.8420 |
-0.1710 |
|
1.9960 |
-1.0832 |
-0.1710 |
| H8 |
1.3283 |
-1.8420 |
-0.1710 |
|
-1.9960 |
1.0832 |
-0.1710 |
| H9 |
0.0290 |
2.5918 |
0.5241 |
|
2.5670 |
0.3585 |
0.5241 |
| H10 |
-0.0290 |
-2.5918 |
0.5241 |
|
-2.5670 |
-0.3585 |
0.5241 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3422 |
1.4168 |
2.4546 |
1.0880 |
2.1073 |
2.0731 |
2.6473 |
2.0751 |
3.2398 |
| C2 |
1.3422 |
| 2.4546 |
1.4168 |
2.1073 |
1.0880 |
2.6473 |
2.0731 |
3.2398 |
2.0751 |
| N3 |
1.4168 |
2.4546 |
| 3.7670 |
2.1107 |
2.7213 |
1.0183 |
4.0478 |
1.0188 |
4.5007 |
| N4 |
2.4546 |
1.4168 |
3.7670 |
| 2.7213 |
2.1107 |
4.0478 |
1.0183 |
4.5007 |
1.0188 |
| H5 |
1.0880 |
2.1073 |
2.1107 |
2.7213 |
| 3.0735 |
2.9926 |
2.4861 |
2.4372 |
3.5590 |
| H6 |
2.1073 |
1.0880 |
2.7213 |
2.1107 |
3.0735 |
| 2.4861 |
2.9926 |
3.5590 |
2.4372 |
| H7 |
2.0731 |
2.6473 |
1.0183 |
4.0478 |
2.9926 |
2.4861 |
| 4.5419 |
1.6993 |
4.6722 |
| H8 |
2.6473 |
2.0731 |
4.0478 |
1.0183 |
2.4861 |
2.9926 |
4.5419 |
| 4.6722 |
1.6993 |
| H9 |
2.0751 |
3.2398 |
1.0188 |
4.5007 |
2.4372 |
3.5590 |
1.6993 |
4.6722 |
| 5.1838 |
| H10 |
3.2398 |
2.0751 |
4.5007 |
1.0188 |
3.5590 |
2.4372 |
4.6722 |
1.6993 |
5.1838 |
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Maximum atom distance is 5.1838Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.648 |
|
C2 |
C1 |
N3 |
125.648 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.888 |
|
C1 |
N3 |
H7 |
115.749 |
|
C1 |
N3 |
H9 |
115.895 |
|
C2 |
C1 |
H5 |
119.888 |
|
C2 |
N4 |
H8 |
115.749 |
|
C2 |
N4 |
H10 |
115.895 |
|
N3 |
C1 |
H5 |
114.210 |
|
N4 |
C2 |
H6 |
114.210 |
|
H7 |
N3 |
H9 |
113.060 |
|
H8 |
N4 |
H10 |
113.060 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.