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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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=
MP2=FULL/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3127 |
0.5886 |
0.0323 |
|
0.6240 |
0.2340 |
0.0323 |
| C2 |
-0.3127 |
-0.5886 |
0.0323 |
|
-0.6240 |
-0.2340 |
0.0323 |
| N3 |
-0.3127 |
1.8417 |
-0.1090 |
|
1.7859 |
-0.5480 |
-0.1090 |
| N4 |
0.3127 |
-1.8417 |
-0.1090 |
|
-1.7859 |
0.5480 |
-0.1090 |
| H5 |
1.3905 |
0.6231 |
0.0364 |
|
0.7975 |
1.2983 |
0.0364 |
| H6 |
-1.3905 |
-0.6231 |
0.0364 |
|
-0.7975 |
-1.2983 |
0.0364 |
| H7 |
-1.3168 |
1.7647 |
-0.0572 |
|
1.5798 |
-1.5337 |
-0.0572 |
| H8 |
1.3168 |
-1.7647 |
-0.0572 |
|
-1.5798 |
1.5337 |
-0.0572 |
| H9 |
-0.0029 |
2.4989 |
0.5902 |
|
2.4776 |
-0.3257 |
0.5902 |
| H10 |
0.0029 |
-2.4989 |
0.5902 |
|
-2.4776 |
0.3257 |
0.5902 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3330 |
1.4077 |
2.4344 |
1.0783 |
2.0902 |
2.0116 |
2.5601 |
2.0150 |
3.1528 |
| C2 |
1.3330 |
| 2.4344 |
1.4077 |
2.0902 |
1.0783 |
2.5601 |
2.0116 |
3.1528 |
2.0150 |
| N3 |
1.4077 |
2.4344 |
| 3.7362 |
2.0993 |
2.6941 |
1.0084 |
3.9578 |
1.0084 |
4.4079 |
| N4 |
2.4344 |
1.4077 |
3.7362 |
| 2.6941 |
2.0993 |
3.9578 |
1.0084 |
4.4079 |
1.0084 |
| H5 |
1.0783 |
2.0902 |
2.0993 |
2.6941 |
| 3.0474 |
2.9396 |
2.3908 |
2.4014 |
3.4611 |
| H6 |
2.0902 |
1.0783 |
2.6941 |
2.0993 |
3.0474 |
| 2.3908 |
2.9396 |
3.4611 |
2.4014 |
| H7 |
2.0116 |
2.5601 |
1.0084 |
3.9578 |
2.9396 |
2.3908 |
| 4.4037 |
1.6384 |
4.5099 |
| H8 |
2.5601 |
2.0116 |
3.9578 |
1.0084 |
2.3908 |
2.9396 |
4.4037 |
| 4.5099 |
1.6384 |
| H9 |
2.0150 |
3.1528 |
1.0084 |
4.4079 |
2.4014 |
3.4611 |
1.6384 |
4.5099 |
| 4.9978 |
| H10 |
3.1528 |
2.0150 |
4.4079 |
1.0084 |
3.4611 |
2.4014 |
4.5099 |
1.6384 |
4.9978 |
|
Maximum atom distance is 4.9978Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.292 |
|
C2 |
C1 |
N3 |
125.292 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.814 |
|
C1 |
N3 |
H7 |
111.666 |
|
C1 |
N3 |
H9 |
111.965 |
|
C2 |
C1 |
H5 |
119.814 |
|
C2 |
N4 |
H8 |
111.666 |
|
C2 |
N4 |
H10 |
111.965 |
|
N3 |
C1 |
H5 |
114.578 |
|
N4 |
C2 |
H6 |
114.578 |
|
H7 |
N3 |
H9 |
108.666 |
|
H8 |
N4 |
H10 |
108.666 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.