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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=
QCISD/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3217 |
0.5973 |
0.0458 |
|
0.5500 |
0.3973 |
0.0458 |
| C2 |
-0.3217 |
-0.5973 |
0.0458 |
|
-0.5500 |
-0.3973 |
0.0458 |
| N3 |
-0.3217 |
1.8690 |
-0.0922 |
|
1.8951 |
-0.0739 |
-0.0922 |
| N4 |
0.3217 |
-1.8690 |
-0.0922 |
|
-1.8951 |
0.0739 |
-0.0922 |
| H5 |
1.4164 |
0.6471 |
0.0540 |
|
0.4558 |
1.4890 |
0.0540 |
| H6 |
-1.4164 |
-0.6471 |
0.0540 |
|
-0.4558 |
-1.4890 |
0.0540 |
| H7 |
-1.3274 |
1.8440 |
-0.2321 |
|
2.0021 |
-1.0742 |
-0.2321 |
| H8 |
1.3274 |
-1.8440 |
-0.2321 |
|
-2.0021 |
1.0742 |
-0.2321 |
| H9 |
-0.0240 |
2.5971 |
0.5490 |
|
2.5778 |
0.3167 |
0.5490 |
| H10 |
0.0240 |
-2.5971 |
0.5490 |
|
-2.5778 |
-0.3167 |
0.5490 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3569 |
1.4319 |
2.4702 |
1.0958 |
2.1377 |
2.0859 |
2.6549 |
2.0909 |
3.2475 |
| C2 |
1.3569 |
| 2.4702 |
1.4319 |
2.1377 |
1.0958 |
2.6549 |
2.0859 |
3.2475 |
2.0909 |
| N3 |
1.4319 |
2.4702 |
| 3.7930 |
2.1297 |
2.7478 |
1.0156 |
4.0652 |
1.0148 |
4.5251 |
| N4 |
2.4702 |
1.4319 |
3.7930 |
| 2.7478 |
2.1297 |
4.0652 |
1.0156 |
4.5251 |
1.0148 |
| H5 |
1.0958 |
2.1377 |
2.1297 |
2.7478 |
| 3.1144 |
3.0071 |
2.5091 |
2.4743 |
3.5649 |
| H6 |
2.1377 |
1.0958 |
2.7478 |
2.1297 |
3.1144 |
| 2.5091 |
3.0071 |
3.5649 |
2.4743 |
| H7 |
2.0859 |
2.6549 |
1.0156 |
4.0652 |
3.0071 |
2.5091 |
| 4.5441 |
1.6959 |
4.7074 |
| H8 |
2.6549 |
2.0859 |
4.0652 |
1.0156 |
2.5091 |
3.0071 |
4.5441 |
| 4.7074 |
1.6959 |
| H9 |
2.0909 |
3.2475 |
1.0148 |
4.5251 |
2.4743 |
3.5649 |
1.6959 |
4.7074 |
| 5.1944 |
| H10 |
3.2475 |
2.0909 |
4.5251 |
1.0148 |
3.5649 |
2.4743 |
4.7074 |
1.6959 |
5.1944 |
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Maximum atom distance is 5.1944Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.667 |
|
C2 |
C1 |
N3 |
124.667 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.912 |
|
C1 |
N3 |
H7 |
115.872 |
|
C1 |
N3 |
H9 |
116.389 |
|
C2 |
C1 |
H5 |
120.912 |
|
C2 |
N4 |
H8 |
115.872 |
|
C2 |
N4 |
H10 |
116.389 |
|
N3 |
C1 |
H5 |
114.160 |
|
N4 |
C2 |
H6 |
114.160 |
|
H7 |
N3 |
H9 |
113.275 |
|
H8 |
N4 |
H10 |
113.275 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.