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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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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 |
0.3207 |
0.6010 |
0.0554 |
|
0.5551 |
0.3949 |
0.0554 |
| C2 |
-0.3207 |
-0.6010 |
0.0554 |
|
-0.5551 |
-0.3949 |
0.0554 |
| N3 |
-0.3207 |
1.8694 |
-0.0894 |
|
1.8951 |
-0.0790 |
-0.0894 |
| N4 |
0.3207 |
-1.8694 |
-0.0894 |
|
-1.8951 |
0.0790 |
-0.0894 |
| H5 |
1.4115 |
0.6472 |
0.0667 |
|
0.4614 |
1.4827 |
0.0667 |
| H6 |
-1.4115 |
-0.6472 |
0.0667 |
|
-0.4614 |
-1.4827 |
0.0667 |
| H7 |
-1.3217 |
1.8742 |
-0.2432 |
|
2.0278 |
-1.0712 |
-0.2432 |
| H8 |
1.3217 |
-1.8742 |
-0.2432 |
|
-2.0278 |
1.0712 |
-0.2432 |
| H9 |
0.0297 |
2.6377 |
0.4702 |
|
2.6123 |
0.3667 |
0.4702 |
| H10 |
-0.0297 |
-2.6377 |
0.4702 |
|
-2.6123 |
-0.3667 |
0.4702 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3624 |
1.4287 |
2.4747 |
1.0919 |
2.1351 |
2.0994 |
2.6866 |
2.0988 |
3.2839 |
| C2 |
1.3624 |
| 2.4747 |
1.4287 |
2.1351 |
1.0919 |
2.6866 |
2.0994 |
3.2839 |
2.0988 |
| N3 |
1.4287 |
2.4747 |
| 3.7934 |
2.1257 |
2.7473 |
1.0128 |
4.0909 |
1.0130 |
4.5511 |
| N4 |
2.4747 |
1.4287 |
3.7934 |
| 2.7473 |
2.1257 |
4.0909 |
1.0128 |
4.5511 |
1.0130 |
| H5 |
1.0919 |
2.1351 |
2.1257 |
2.7473 |
| 3.1057 |
3.0120 |
2.5420 |
2.4565 |
3.6098 |
| H6 |
2.1351 |
1.0919 |
2.7473 |
2.1257 |
3.1057 |
| 2.5420 |
3.0120 |
3.6098 |
2.4565 |
| H7 |
2.0994 |
2.6866 |
1.0128 |
4.0909 |
3.0120 |
2.5420 |
| 4.5867 |
1.7082 |
4.7472 |
| H8 |
2.6866 |
2.0994 |
4.0909 |
1.0128 |
2.5420 |
3.0120 |
4.5867 |
| 4.7472 |
1.7082 |
| H9 |
2.0988 |
3.2839 |
1.0130 |
4.5511 |
2.4565 |
3.6098 |
1.7082 |
4.7472 |
| 5.2758 |
| H10 |
3.2839 |
2.0988 |
4.5511 |
1.0130 |
3.6098 |
2.4565 |
4.7472 |
1.7082 |
5.2758 |
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Maximum atom distance is 5.2758Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.889 |
|
C2 |
C1 |
N3 |
124.889 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.505 |
|
C1 |
N3 |
H7 |
117.599 |
|
C1 |
N3 |
H9 |
117.522 |
|
C2 |
C1 |
H5 |
120.505 |
|
C2 |
N4 |
H8 |
117.599 |
|
C2 |
N4 |
H10 |
117.522 |
|
N3 |
C1 |
H5 |
114.328 |
|
N4 |
C2 |
H6 |
114.328 |
|
H7 |
N3 |
H9 |
114.969 |
|
H8 |
N4 |
H10 |
114.969 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.