|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
CCD/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3172 |
0.5900 |
0.0332 |
|
0.5435 |
0.3916 |
0.0332 |
| C2 |
-0.3172 |
-0.5900 |
0.0332 |
|
-0.5435 |
-0.3916 |
0.0332 |
| N3 |
-0.3172 |
1.8547 |
-0.1072 |
|
1.8803 |
-0.0720 |
-0.1072 |
| N4 |
0.3172 |
-1.8547 |
-0.1072 |
|
-1.8803 |
0.0720 |
-0.1072 |
| H5 |
1.4010 |
0.6363 |
0.0306 |
|
0.4477 |
1.4722 |
0.0306 |
| H6 |
-1.4010 |
-0.6363 |
0.0306 |
|
-0.4477 |
-1.4722 |
0.0306 |
| H7 |
-1.3260 |
1.7828 |
-0.0765 |
|
1.9409 |
-1.0816 |
-0.0765 |
| H8 |
1.3260 |
-1.7828 |
-0.0765 |
|
-1.9409 |
1.0816 |
-0.0765 |
| H9 |
-0.0138 |
2.5154 |
0.5965 |
|
2.4957 |
0.3152 |
0.5965 |
| H10 |
0.0138 |
-2.5154 |
0.5965 |
|
-2.4957 |
-0.3152 |
0.5965 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3397 |
1.4219 |
2.4487 |
1.0848 |
2.1110 |
2.0335 |
2.5807 |
2.0333 |
3.1707 |
| C2 |
1.3397 |
| 2.4487 |
1.4219 |
2.1110 |
1.0848 |
2.5807 |
2.0335 |
3.1707 |
2.0333 |
| N3 |
1.4219 |
2.4487 |
| 3.7633 |
2.1108 |
2.7201 |
1.0119 |
3.9916 |
1.0118 |
4.4388 |
| N4 |
2.4487 |
1.4219 |
3.7633 |
| 2.7201 |
2.1108 |
3.9916 |
1.0119 |
4.4388 |
1.0118 |
| H5 |
1.0848 |
2.1110 |
2.1108 |
2.7201 |
| 3.0775 |
2.9602 |
2.4227 |
2.4193 |
3.4898 |
| H6 |
2.1110 |
1.0848 |
2.7201 |
2.1108 |
3.0775 |
| 2.4227 |
2.9602 |
3.4898 |
2.4193 |
| H7 |
2.0335 |
2.5807 |
1.0119 |
3.9916 |
2.9602 |
2.4227 |
| 4.4438 |
1.6467 |
4.5523 |
| H8 |
2.5807 |
2.0335 |
3.9916 |
1.0119 |
2.4227 |
2.9602 |
4.4438 |
| 4.5523 |
1.6467 |
| H9 |
2.0333 |
3.1707 |
1.0118 |
4.4388 |
2.4193 |
3.4898 |
1.6467 |
4.5523 |
| 5.0310 |
| H10 |
3.1707 |
2.0333 |
4.4388 |
1.0118 |
3.4898 |
2.4193 |
4.5523 |
1.6467 |
5.0310 |
|
Maximum atom distance is 5.0310Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.903 |
|
C2 |
C1 |
N3 |
124.903 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.712 |
|
C1 |
N3 |
H7 |
112.250 |
|
C1 |
N3 |
H9 |
112.234 |
|
C2 |
C1 |
H5 |
120.712 |
|
C2 |
N4 |
H8 |
112.250 |
|
C2 |
N4 |
H10 |
112.234 |
|
N3 |
C1 |
H5 |
114.048 |
|
N4 |
C2 |
H6 |
114.048 |
|
H7 |
N3 |
H9 |
108.923 |
|
H8 |
N4 |
H10 |
108.923 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.