|
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=
CCSD=FULL/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3161 |
0.5956 |
0.0247 |
|
0.6317 |
0.2357 |
0.0247 |
| C2 |
-0.3161 |
-0.5956 |
0.0247 |
|
-0.6317 |
-0.2357 |
0.0247 |
| N3 |
-0.3161 |
1.8669 |
-0.1130 |
|
1.8098 |
-0.5568 |
-0.1130 |
| N4 |
0.3161 |
-1.8669 |
-0.1130 |
|
-1.8098 |
0.5568 |
-0.1130 |
| H5 |
1.4139 |
0.6375 |
0.0238 |
|
0.8164 |
1.3188 |
0.0238 |
| H6 |
-1.4139 |
-0.6375 |
0.0238 |
|
-0.8164 |
-1.3188 |
0.0238 |
| H7 |
-1.3288 |
1.7647 |
-0.0230 |
|
1.5764 |
-1.5475 |
-0.0230 |
| H8 |
1.3288 |
-1.7647 |
-0.0230 |
|
-1.5764 |
1.5475 |
-0.0230 |
| H9 |
-0.0190 |
2.4890 |
0.6420 |
|
2.4653 |
-0.3434 |
0.6420 |
| H10 |
0.0190 |
-2.4890 |
0.6420 |
|
-2.4653 |
0.3434 |
0.6420 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3485 |
1.4265 |
2.4663 |
1.0987 |
2.1245 |
2.0186 |
2.5688 |
2.0195 |
3.1597 |
| C2 |
1.3485 |
| 2.4663 |
1.4265 |
2.1245 |
1.0987 |
2.5688 |
2.0186 |
3.1597 |
2.0195 |
| N3 |
1.4265 |
2.4663 |
| 3.7870 |
2.1268 |
2.7379 |
1.0218 |
3.9878 |
1.0224 |
4.4336 |
| N4 |
2.4663 |
1.4265 |
3.7870 |
| 2.7379 |
2.1268 |
3.9878 |
1.0218 |
4.4336 |
1.0224 |
| H5 |
1.0987 |
2.1245 |
2.1268 |
2.7379 |
| 3.1020 |
2.9657 |
2.4042 |
2.4215 |
3.4789 |
| H6 |
2.1245 |
1.0987 |
2.7379 |
2.1268 |
3.1020 |
| 2.4042 |
2.9657 |
3.4789 |
2.4215 |
| H7 |
2.0186 |
2.5688 |
1.0218 |
3.9878 |
2.9657 |
2.4042 |
| 4.4180 |
1.6377 |
4.5114 |
| H8 |
2.5688 |
2.0186 |
3.9878 |
1.0218 |
2.4042 |
2.9657 |
4.4180 |
| 4.5114 |
1.6377 |
| H9 |
2.0195 |
3.1597 |
1.0224 |
4.4336 |
2.4215 |
3.4789 |
1.6377 |
4.5114 |
| 4.9781 |
| H10 |
3.1597 |
2.0195 |
4.4336 |
1.0224 |
3.4789 |
2.4215 |
4.5114 |
1.6377 |
4.9781 |
|
Maximum atom distance is 4.9781Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.415 |
|
C2 |
C1 |
N3 |
125.415 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.143 |
|
C1 |
N3 |
H7 |
109.970 |
|
C1 |
N3 |
H9 |
110.015 |
|
C2 |
C1 |
H5 |
120.143 |
|
C2 |
N4 |
H8 |
109.970 |
|
C2 |
N4 |
H10 |
110.015 |
|
N3 |
C1 |
H5 |
114.126 |
|
N4 |
C2 |
H6 |
114.126 |
|
H7 |
N3 |
H9 |
106.486 |
|
H8 |
N4 |
H10 |
106.486 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.