|
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=
HF/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3109 |
0.5834 |
0.0203 |
|
0.6187 |
0.2329 |
0.0203 |
| C2 |
-0.3109 |
-0.5834 |
0.0203 |
|
-0.6187 |
-0.2329 |
0.0203 |
| N3 |
-0.3109 |
1.8447 |
-0.0931 |
|
1.7890 |
-0.5468 |
-0.0931 |
| N4 |
0.3109 |
-1.8447 |
-0.0931 |
|
-1.7890 |
0.5468 |
-0.0931 |
| H5 |
1.3883 |
0.6266 |
0.0210 |
|
0.8008 |
1.2956 |
0.0210 |
| H6 |
-1.3883 |
-0.6266 |
0.0210 |
|
-0.8008 |
-1.2956 |
0.0210 |
| H7 |
-1.3082 |
1.7968 |
-0.0944 |
|
1.6126 |
-1.5295 |
-0.0944 |
| H8 |
1.3082 |
-1.7968 |
-0.0944 |
|
-1.6126 |
1.5295 |
-0.0944 |
| H9 |
-0.0057 |
2.4925 |
0.6031 |
|
2.4708 |
-0.3278 |
0.6031 |
| H10 |
0.0057 |
-2.4925 |
0.6031 |
|
-2.4708 |
0.3278 |
0.6031 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3222 |
1.4108 |
2.4307 |
1.0782 |
2.0860 |
2.0266 |
2.5832 |
2.0210 |
3.1454 |
| C2 |
1.3222 |
| 2.4307 |
1.4108 |
2.0860 |
1.0782 |
2.5832 |
2.0266 |
3.1454 |
2.0210 |
| N3 |
1.4108 |
2.4307 |
| 3.7414 |
2.0938 |
2.6983 |
0.9984 |
3.9852 |
0.9988 |
4.4040 |
| N4 |
2.4307 |
1.4108 |
3.7414 |
| 2.6983 |
2.0938 |
3.9852 |
0.9984 |
4.4040 |
0.9988 |
| H5 |
1.0782 |
2.0860 |
2.0938 |
2.6983 |
| 3.0463 |
2.9417 |
2.4275 |
2.4007 |
3.4611 |
| H6 |
2.0860 |
1.0782 |
2.6983 |
2.0938 |
3.0463 |
| 2.4275 |
2.9417 |
3.4611 |
2.4007 |
| H7 |
2.0266 |
2.5832 |
0.9984 |
3.9852 |
2.9417 |
2.4275 |
| 4.4452 |
1.6331 |
4.5399 |
| H8 |
2.5832 |
2.0266 |
3.9852 |
0.9984 |
2.4275 |
2.9417 |
4.4452 |
| 4.5399 |
1.6331 |
| H9 |
2.0210 |
3.1454 |
0.9988 |
4.4040 |
2.4007 |
3.4611 |
1.6331 |
4.5399 |
| 4.9850 |
| H10 |
3.1454 |
2.0210 |
4.4040 |
0.9988 |
3.4611 |
2.4007 |
4.5399 |
1.6331 |
4.9850 |
|
Maximum atom distance is 4.9850Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.562 |
|
C2 |
C1 |
N3 |
125.562 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.356 |
|
C1 |
N3 |
H7 |
113.426 |
|
C1 |
N3 |
H9 |
112.897 |
|
C2 |
C1 |
H5 |
120.356 |
|
C2 |
N4 |
H8 |
113.426 |
|
C2 |
N4 |
H10 |
112.897 |
|
N3 |
C1 |
H5 |
113.869 |
|
N4 |
C2 |
H6 |
113.869 |
|
H7 |
N3 |
H9 |
109.710 |
|
H8 |
N4 |
H10 |
109.710 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.