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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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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
HF/6-31G*
Point group is C2
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.3100 |
0.5825 |
0.0168 |
| C2 |
-0.3100 |
-0.5825 |
0.0168 |
| N3 |
-0.3100 |
1.8465 |
-0.0948 |
| N4 |
0.3100 |
-1.8465 |
-0.0948 |
| H5 |
1.3871 |
0.6270 |
0.0174 |
| H6 |
-1.3871 |
-0.6270 |
0.0174 |
| H7 |
-1.3083 |
1.7844 |
-0.0824 |
| H8 |
1.3083 |
-1.7844 |
-0.0824 |
| H9 |
-0.0180 |
2.4743 |
0.6279 |
| H10 |
0.0180 |
-2.4743 |
0.6279 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3197 |
1.4124 |
2.4316 |
1.0779 |
2.0840 |
2.0182 |
2.5707 |
2.0149 |
3.1310 |
| C2 |
1.3197 |
| 2.4316 |
1.4124 |
2.0840 |
1.0779 |
2.5707 |
2.0182 |
3.1310 |
2.0149 |
| N3 |
1.4124 |
2.4316 |
| 3.7448 |
2.0929 |
2.7002 |
1.0003 |
3.9753 |
1.0009 |
4.3931 |
| N4 |
2.4316 |
1.4124 |
3.7448 |
| 2.7002 |
2.0929 |
3.9753 |
1.0003 |
4.3931 |
1.0009 |
| H5 |
1.0779 |
2.0840 |
2.0929 |
2.7002 |
| 3.0444 |
2.9350 |
2.4147 |
2.3999 |
3.4446 |
| H6 |
2.0840 |
1.0779 |
2.7002 |
2.0929 |
3.0444 |
| 2.4147 |
2.9350 |
3.4446 |
2.3999 |
| H7 |
2.0182 |
2.5707 |
1.0003 |
3.9753 |
2.9350 |
2.4147 |
| 4.4252 |
1.6265 |
4.5166 |
| H8 |
2.5707 |
2.0182 |
3.9753 |
1.0003 |
2.4147 |
2.9350 |
4.4252 |
| 4.5166 |
1.6265 |
| H9 |
2.0149 |
3.1310 |
1.0009 |
4.3931 |
2.3999 |
3.4446 |
1.6265 |
4.5166 |
| 4.9487 |
| H10 |
3.1310 |
2.0149 |
4.3931 |
1.0009 |
3.4446 |
2.3999 |
4.5166 |
1.6265 |
4.9487 |
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Maximum atom distance is 4.9487Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.717 |
|
C2 |
C1 |
N3 |
125.717 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.388 |
|
C1 |
N3 |
H7 |
112.429 |
|
C1 |
N3 |
H9 |
112.097 |
|
C2 |
C1 |
H5 |
120.388 |
|
C2 |
N4 |
H8 |
112.429 |
|
C2 |
N4 |
H10 |
112.097 |
|
N3 |
C1 |
H5 |
113.690 |
|
N4 |
C2 |
H6 |
113.690 |
|
H7 |
N3 |
H9 |
108.736 |
|
H8 |
N4 |
H10 |
108.736 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.