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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=
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3124 |
0.5931 |
0.0376 |
|
0.6286 |
0.2326 |
0.0376 |
| C2 |
-0.3124 |
-0.5931 |
0.0376 |
|
-0.6286 |
-0.2326 |
0.0376 |
| N3 |
-0.3124 |
1.8560 |
-0.1130 |
|
1.7996 |
-0.5510 |
-0.1130 |
| N4 |
0.3124 |
-1.8560 |
-0.1130 |
|
-1.7996 |
0.5510 |
-0.1130 |
| H5 |
1.4015 |
0.6415 |
0.0393 |
|
0.8182 |
1.3062 |
0.0393 |
| H6 |
-1.4015 |
-0.6415 |
0.0393 |
|
-0.8182 |
-1.3062 |
0.0393 |
| H7 |
-1.3257 |
1.7862 |
-0.0631 |
|
1.5987 |
-1.5466 |
-0.0631 |
| H8 |
1.3257 |
-1.7862 |
-0.0631 |
|
-1.5987 |
1.5466 |
-0.0631 |
| H9 |
-0.0021 |
2.5243 |
0.5891 |
|
2.5026 |
-0.3302 |
0.5891 |
| H10 |
0.0021 |
-2.5243 |
0.5891 |
|
-2.5026 |
0.3302 |
0.5891 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3406 |
1.4170 |
2.4537 |
1.0902 |
2.1122 |
2.0290 |
2.5880 |
2.0329 |
3.1809 |
| C2 |
1.3406 |
| 2.4537 |
1.4170 |
2.1122 |
1.0902 |
2.5880 |
2.0290 |
3.1809 |
2.0329 |
| N3 |
1.4170 |
2.4537 |
| 3.7641 |
2.1060 |
2.7289 |
1.0170 |
3.9939 |
1.0177 |
4.4473 |
| N4 |
2.4537 |
1.4170 |
3.7641 |
| 2.7289 |
2.1060 |
3.9939 |
1.0170 |
4.4473 |
1.0177 |
| H5 |
1.0902 |
2.1122 |
2.1060 |
2.7289 |
| 3.0826 |
2.9594 |
2.4310 |
2.4119 |
3.5047 |
| H6 |
2.1122 |
1.0902 |
2.7289 |
2.1060 |
3.0826 |
| 2.4310 |
2.9594 |
3.5047 |
2.4119 |
| H7 |
2.0290 |
2.5880 |
1.0170 |
3.9939 |
2.9594 |
2.4310 |
| 4.4488 |
1.6499 |
4.5572 |
| H8 |
2.5880 |
2.0290 |
3.9939 |
1.0170 |
2.4310 |
2.9594 |
4.4488 |
| 4.5572 |
1.6499 |
| H9 |
2.0329 |
3.1809 |
1.0177 |
4.4473 |
2.4119 |
3.5047 |
1.6499 |
4.5572 |
| 5.0486 |
| H10 |
3.1809 |
2.0329 |
4.4473 |
1.0177 |
3.5047 |
2.4119 |
4.5572 |
1.6499 |
5.0486 |
|
Maximum atom distance is 5.0486Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.643 |
|
C2 |
C1 |
N3 |
125.643 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.332 |
|
C1 |
N3 |
H7 |
111.893 |
|
C1 |
N3 |
H9 |
112.160 |
|
C2 |
C1 |
H5 |
120.332 |
|
C2 |
N4 |
H8 |
111.893 |
|
C2 |
N4 |
H10 |
112.160 |
|
N3 |
C1 |
H5 |
113.652 |
|
N4 |
C2 |
H6 |
113.652 |
|
H7 |
N3 |
H9 |
108.385 |
|
H8 |
N4 |
H10 |
108.385 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.