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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/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3165 |
0.5962 |
0.0253 |
|
0.5501 |
0.3912 |
0.0253 |
| C2 |
-0.3165 |
-0.5962 |
0.0253 |
|
-0.5501 |
-0.3912 |
0.0253 |
| N3 |
-0.3165 |
1.8687 |
-0.1137 |
|
1.8940 |
-0.0716 |
-0.1137 |
| N4 |
0.3165 |
-1.8687 |
-0.1137 |
|
-1.8940 |
0.0716 |
-0.1137 |
| H5 |
1.4155 |
0.6385 |
0.0245 |
|
0.4495 |
1.4863 |
0.0245 |
| H6 |
-1.4155 |
-0.6385 |
0.0245 |
|
-0.4495 |
-1.4863 |
0.0245 |
| H7 |
-1.3300 |
1.7650 |
-0.0230 |
|
1.9226 |
-1.0899 |
-0.0230 |
| H8 |
1.3300 |
-1.7650 |
-0.0230 |
|
-1.9226 |
1.0899 |
-0.0230 |
| H9 |
-0.0201 |
2.4907 |
0.6428 |
|
2.4723 |
0.3030 |
0.6428 |
| H10 |
0.0201 |
-2.4907 |
0.6428 |
|
-2.4723 |
-0.3030 |
0.6428 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3500 |
1.4281 |
2.4688 |
1.0998 |
2.1271 |
2.0198 |
2.5699 |
2.0209 |
3.1620 |
| C2 |
1.3500 |
| 2.4688 |
1.4281 |
2.1271 |
1.0998 |
2.5699 |
2.0198 |
3.1620 |
2.0209 |
| N3 |
1.4281 |
2.4688 |
| 3.7907 |
2.1290 |
2.7409 |
1.0227 |
3.9904 |
1.0233 |
4.4374 |
| N4 |
2.4688 |
1.4281 |
3.7907 |
| 2.7409 |
2.1290 |
3.9904 |
1.0227 |
4.4374 |
1.0233 |
| H5 |
1.0998 |
2.1271 |
2.1290 |
2.7409 |
| 3.1057 |
2.9680 |
2.4055 |
2.4237 |
3.4816 |
| H6 |
2.1271 |
1.0998 |
2.7409 |
2.1290 |
3.1057 |
| 2.4055 |
2.9680 |
3.4816 |
2.4237 |
| H7 |
2.0198 |
2.5699 |
1.0227 |
3.9904 |
2.9680 |
2.4055 |
| 4.4200 |
1.6388 |
4.5142 |
| H8 |
2.5699 |
2.0198 |
3.9904 |
1.0227 |
2.4055 |
2.9680 |
4.4200 |
| 4.5142 |
1.6388 |
| H9 |
2.0209 |
3.1620 |
1.0233 |
4.4374 |
2.4237 |
3.4816 |
1.6388 |
4.5142 |
| 4.9817 |
| H10 |
3.1620 |
2.0209 |
4.4374 |
1.0233 |
3.4816 |
2.4237 |
4.5142 |
1.6388 |
4.9817 |
|
Maximum atom distance is 4.9817Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.388 |
|
C2 |
C1 |
N3 |
125.388 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.171 |
|
C1 |
N3 |
H7 |
109.894 |
|
C1 |
N3 |
H9 |
109.954 |
|
C2 |
C1 |
H5 |
120.171 |
|
C2 |
N4 |
H8 |
109.894 |
|
C2 |
N4 |
H10 |
109.954 |
|
N3 |
C1 |
H5 |
114.120 |
|
N4 |
C2 |
H6 |
114.120 |
|
H7 |
N3 |
H9 |
106.446 |
|
H8 |
N4 |
H10 |
106.446 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.