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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=
MP4/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3175 |
0.5993 |
0.0308 |
|
0.6356 |
0.2365 |
0.0308 |
| C2 |
-0.3175 |
-0.5993 |
0.0308 |
|
-0.6356 |
-0.2365 |
0.0308 |
| N3 |
-0.3175 |
1.8713 |
-0.1186 |
|
1.8138 |
-0.5593 |
-0.1186 |
| N4 |
0.3175 |
-1.8713 |
-0.1186 |
|
-1.8138 |
0.5593 |
-0.1186 |
| H5 |
1.4182 |
0.6410 |
0.0289 |
|
0.8208 |
1.3223 |
0.0289 |
| H6 |
-1.4182 |
-0.6410 |
0.0289 |
|
-0.8208 |
-1.3223 |
0.0289 |
| H7 |
-1.3319 |
1.7616 |
-0.0220 |
|
1.5724 |
-1.5506 |
-0.0220 |
| H8 |
1.3319 |
-1.7616 |
-0.0220 |
|
-1.5724 |
1.5506 |
-0.0220 |
| H9 |
-0.0233 |
2.4965 |
0.6387 |
|
2.4720 |
-0.3493 |
0.6387 |
| H10 |
0.0233 |
-2.4965 |
0.6387 |
|
-2.4720 |
0.3493 |
0.6387 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3563 |
1.4296 |
2.4751 |
1.1015 |
2.1332 |
2.0185 |
2.5701 |
2.0212 |
3.1685 |
| C2 |
1.3563 |
| 2.4751 |
1.4296 |
2.1332 |
1.1015 |
2.5701 |
2.0185 |
3.1685 |
2.0212 |
| N3 |
1.4296 |
2.4751 |
| 3.7961 |
2.1326 |
2.7468 |
1.0249 |
3.9909 |
1.0252 |
4.4460 |
| N4 |
2.4751 |
1.4296 |
3.7961 |
| 2.7468 |
2.1326 |
3.9909 |
1.0249 |
4.4460 |
1.0252 |
| H5 |
1.1015 |
2.1332 |
2.1326 |
2.7468 |
| 3.1126 |
2.9700 |
2.4046 |
2.4275 |
3.4873 |
| H6 |
2.1332 |
1.1015 |
2.7468 |
2.1326 |
3.1126 |
| 2.4046 |
2.9700 |
3.4873 |
2.4275 |
| H7 |
2.0185 |
2.5701 |
1.0249 |
3.9909 |
2.9700 |
2.4046 |
| 4.4168 |
1.6399 |
4.5171 |
| H8 |
2.5701 |
2.0185 |
3.9909 |
1.0249 |
2.4046 |
2.9700 |
4.4168 |
| 4.5171 |
1.6399 |
| H9 |
2.0212 |
3.1685 |
1.0252 |
4.4460 |
2.4275 |
3.4873 |
1.6399 |
4.5171 |
| 4.9932 |
| H10 |
3.1685 |
2.0212 |
4.4460 |
1.0252 |
3.4873 |
2.4275 |
4.5171 |
1.6399 |
4.9932 |
|
Maximum atom distance is 4.9932Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.332 |
|
C2 |
C1 |
N3 |
125.332 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.087 |
|
C1 |
N3 |
H7 |
109.543 |
|
C1 |
N3 |
H9 |
109.752 |
|
C2 |
C1 |
H5 |
120.087 |
|
C2 |
N4 |
H8 |
109.543 |
|
C2 |
N4 |
H10 |
109.752 |
|
N3 |
C1 |
H5 |
114.205 |
|
N4 |
C2 |
H6 |
114.205 |
|
H7 |
N3 |
H9 |
106.246 |
|
H8 |
N4 |
H10 |
106.246 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.