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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/Def2TZVPP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3140 |
0.5954 |
0.0459 |
|
0.6305 |
0.2356 |
0.0459 |
| C2 |
-0.3140 |
-0.5954 |
0.0459 |
|
-0.6305 |
-0.2356 |
0.0459 |
| N3 |
-0.3140 |
1.8626 |
-0.1166 |
|
1.8075 |
-0.5485 |
-0.1166 |
| N4 |
0.3140 |
-1.8626 |
-0.1166 |
|
-1.8075 |
0.5485 |
-0.1166 |
| H5 |
1.4049 |
0.6433 |
0.0492 |
|
0.8169 |
1.3116 |
0.0492 |
| H6 |
-1.4049 |
-0.6433 |
0.0492 |
|
-0.8169 |
-1.3116 |
0.0492 |
| H7 |
-1.3302 |
1.8098 |
-0.0561 |
|
1.6258 |
-1.5497 |
-0.0561 |
| H8 |
1.3302 |
-1.8098 |
-0.0561 |
|
-1.6258 |
1.5497 |
-0.0561 |
| H9 |
0.0217 |
2.5595 |
0.5477 |
|
2.5414 |
-0.3043 |
0.5477 |
| H10 |
-0.0217 |
-2.5595 |
0.5477 |
|
-2.5414 |
0.3043 |
0.5477 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3462 |
1.4236 |
2.4634 |
1.0920 |
2.1187 |
2.0466 |
2.6131 |
2.0481 |
3.2121 |
| C2 |
1.3462 |
| 2.4634 |
1.4236 |
2.1187 |
1.0920 |
2.6131 |
2.0466 |
3.2121 |
2.0481 |
| N3 |
1.4236 |
2.4634 |
| 3.7778 |
2.1140 |
2.7381 |
1.0194 |
4.0242 |
1.0196 |
4.4813 |
| N4 |
2.4634 |
1.4236 |
3.7778 |
| 2.7381 |
2.1140 |
4.0242 |
1.0194 |
4.4813 |
1.0196 |
| H5 |
1.0920 |
2.1187 |
2.1140 |
2.7381 |
| 3.0904 |
2.9753 |
2.4565 |
2.4153 |
3.5414 |
| H6 |
2.1187 |
1.0920 |
2.7381 |
2.1140 |
3.0904 |
| 2.4565 |
2.9753 |
3.5414 |
2.4153 |
| H7 |
2.0466 |
2.6131 |
1.0194 |
4.0242 |
2.9753 |
2.4565 |
| 4.4921 |
1.6595 |
4.6008 |
| H8 |
2.6131 |
2.0466 |
4.0242 |
1.0194 |
2.4565 |
2.9753 |
4.4921 |
| 4.6008 |
1.6595 |
| H9 |
2.0481 |
3.2121 |
1.0196 |
4.4813 |
2.4153 |
3.5414 |
1.6595 |
4.6008 |
| 5.1191 |
| H10 |
3.2121 |
2.0481 |
4.4813 |
1.0196 |
3.5414 |
2.4153 |
4.6008 |
1.6595 |
5.1191 |
|
Maximum atom distance is 5.1191Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.567 |
|
C2 |
C1 |
N3 |
125.567 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.316 |
|
C1 |
N3 |
H7 |
112.759 |
|
C1 |
N3 |
H9 |
112.880 |
|
C2 |
C1 |
H5 |
120.316 |
|
C2 |
N4 |
H8 |
112.759 |
|
C2 |
N4 |
H10 |
112.880 |
|
N3 |
C1 |
H5 |
113.704 |
|
N4 |
C2 |
H6 |
113.704 |
|
H7 |
N3 |
H9 |
108.956 |
|
H8 |
N4 |
H10 |
108.956 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.