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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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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
B3LYP/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3125 |
0.5929 |
0.0362 |
|
0.5480 |
0.3858 |
0.0362 |
| C2 |
-0.3125 |
-0.5929 |
0.0362 |
|
-0.5480 |
-0.3858 |
0.0362 |
| N3 |
-0.3125 |
1.8546 |
-0.1115 |
|
1.8793 |
-0.0725 |
-0.1115 |
| N4 |
0.3125 |
-1.8546 |
-0.1115 |
|
-1.8793 |
0.0725 |
-0.1115 |
| H5 |
1.4012 |
0.6388 |
0.0392 |
|
0.4542 |
1.4714 |
0.0392 |
| H6 |
-1.4012 |
-0.6388 |
0.0392 |
|
-0.4542 |
-1.4714 |
0.0392 |
| H7 |
-1.3243 |
1.7866 |
-0.0613 |
|
1.9415 |
-1.0847 |
-0.0613 |
| H8 |
1.3243 |
-1.7866 |
-0.0613 |
|
-1.9415 |
1.0847 |
-0.0613 |
| H9 |
0.0019 |
2.5240 |
0.5855 |
|
2.5029 |
0.3250 |
0.5855 |
| H10 |
-0.0019 |
-2.5240 |
0.5855 |
|
-2.5029 |
-0.3250 |
0.5855 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3403 |
1.4157 |
2.4519 |
1.0897 |
2.1104 |
2.0282 |
2.5875 |
2.0316 |
3.1804 |
| C2 |
1.3403 |
| 2.4519 |
1.4157 |
2.1104 |
1.0897 |
2.5875 |
2.0282 |
3.1804 |
2.0316 |
| N3 |
1.4157 |
2.4519 |
| 3.7615 |
2.1065 |
2.7249 |
1.0154 |
3.9925 |
1.0162 |
4.4445 |
| N4 |
2.4519 |
1.4157 |
3.7615 |
| 2.7249 |
2.1065 |
3.9925 |
1.0154 |
4.4445 |
1.0162 |
| H5 |
1.0897 |
2.1104 |
2.1065 |
2.7249 |
| 3.0799 |
2.9591 |
2.4288 |
2.4104 |
3.5029 |
| H6 |
2.1104 |
1.0897 |
2.7249 |
2.1065 |
3.0799 |
| 2.4288 |
2.9591 |
3.5029 |
2.4104 |
| H7 |
2.0282 |
2.5875 |
1.0154 |
3.9925 |
2.9591 |
2.4288 |
| 4.4479 |
1.6495 |
4.5550 |
| H8 |
2.5875 |
2.0282 |
3.9925 |
1.0154 |
2.4288 |
2.9591 |
4.4479 |
| 4.5550 |
1.6495 |
| H9 |
2.0316 |
3.1804 |
1.0162 |
4.4445 |
2.4104 |
3.5029 |
1.6495 |
4.5550 |
| 5.0479 |
| H10 |
3.1804 |
2.0316 |
4.4445 |
1.0162 |
3.5029 |
2.4104 |
4.5550 |
1.6495 |
5.0479 |
|
Maximum atom distance is 5.0479Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.634 |
|
C2 |
C1 |
N3 |
125.634 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.209 |
|
C1 |
N3 |
H7 |
112.030 |
|
C1 |
N3 |
H9 |
112.270 |
|
C2 |
C1 |
H5 |
120.209 |
|
C2 |
N4 |
H8 |
112.030 |
|
C2 |
N4 |
H10 |
112.270 |
|
N3 |
C1 |
H5 |
113.812 |
|
N4 |
C2 |
H6 |
113.812 |
|
H7 |
N3 |
H9 |
108.575 |
|
H8 |
N4 |
H10 |
108.575 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.