|
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=
B2PLYP=FULL/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3138 |
0.5920 |
0.0351 |
|
0.6274 |
0.2351 |
0.0351 |
| C2 |
-0.3138 |
-0.5920 |
0.0351 |
|
-0.6274 |
-0.2351 |
0.0351 |
| N3 |
-0.3138 |
1.8520 |
-0.1113 |
|
1.7964 |
-0.5492 |
-0.1113 |
| N4 |
0.3138 |
-1.8520 |
-0.1113 |
|
-1.7964 |
0.5492 |
-0.1113 |
| H5 |
1.3993 |
0.6362 |
0.0368 |
|
0.8107 |
1.3060 |
0.0368 |
| H6 |
-1.3993 |
-0.6362 |
0.0368 |
|
-0.8107 |
-1.3060 |
0.0368 |
| H7 |
-1.3228 |
1.7760 |
-0.0607 |
|
1.5913 |
-1.5401 |
-0.0607 |
| H8 |
1.3228 |
-1.7760 |
-0.0607 |
|
-1.5913 |
1.5401 |
-0.0607 |
| H9 |
-0.0060 |
2.5129 |
0.5927 |
|
2.4913 |
-0.3289 |
0.5927 |
| H10 |
0.0060 |
-2.5129 |
0.5927 |
|
-2.4913 |
0.3289 |
0.5927 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3400 |
1.4152 |
2.4484 |
1.0864 |
2.1079 |
2.0222 |
2.5758 |
2.0256 |
3.1695 |
| C2 |
1.3400 |
| 2.4484 |
1.4152 |
2.1079 |
1.0864 |
2.5758 |
2.0222 |
3.1695 |
2.0256 |
| N3 |
1.4152 |
2.4484 |
| 3.7568 |
2.1059 |
2.7187 |
1.0132 |
3.9804 |
1.0135 |
4.4329 |
| N4 |
2.4484 |
1.4152 |
3.7568 |
| 2.7187 |
2.1059 |
3.9804 |
1.0132 |
4.4329 |
1.0135 |
| H5 |
1.0864 |
2.1079 |
2.1059 |
2.7187 |
| 3.0743 |
2.9527 |
2.4153 |
2.4096 |
3.4881 |
| H6 |
2.1079 |
1.0864 |
2.7187 |
2.1059 |
3.0743 |
| 2.4153 |
2.9527 |
3.4881 |
2.4096 |
| H7 |
2.0222 |
2.5758 |
1.0132 |
3.9804 |
2.9527 |
2.4153 |
| 4.4290 |
1.6444 |
4.5373 |
| H8 |
2.5758 |
2.0222 |
3.9804 |
1.0132 |
2.4153 |
2.9527 |
4.4290 |
| 4.5373 |
1.6444 |
| H9 |
2.0256 |
3.1695 |
1.0135 |
4.4329 |
2.4096 |
3.4881 |
1.6444 |
4.5373 |
| 5.0258 |
| H10 |
3.1695 |
2.0256 |
4.4329 |
1.0135 |
3.4881 |
2.4096 |
4.5373 |
1.6444 |
5.0258 |
|
Maximum atom distance is 5.0258Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.380 |
|
C2 |
C1 |
N3 |
125.380 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.255 |
|
C1 |
N3 |
H7 |
111.692 |
|
C1 |
N3 |
H9 |
111.964 |
|
C2 |
C1 |
H5 |
120.255 |
|
C2 |
N4 |
H8 |
111.692 |
|
C2 |
N4 |
H10 |
111.964 |
|
N3 |
C1 |
H5 |
114.018 |
|
N4 |
C2 |
H6 |
114.018 |
|
H7 |
N3 |
H9 |
108.458 |
|
H8 |
N4 |
H10 |
108.458 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.