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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=
PBE1PBE/6-31G(2df,p)
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3103 |
0.5906 |
0.0329 |
|
0.6253 |
0.2326 |
0.0329 |
C2 |
-0.3103 |
-0.5906 |
0.0329 |
|
-0.6253 |
-0.2326 |
0.0329 |
N3 |
-0.3103 |
1.8454 |
-0.1102 |
|
1.7908 |
-0.5427 |
-0.1102 |
N4 |
0.3103 |
-1.8454 |
-0.1102 |
|
-1.7908 |
0.5427 |
-0.1102 |
H5 |
1.3990 |
0.6336 |
0.0355 |
|
0.8066 |
1.3070 |
0.0355 |
H6 |
-1.3990 |
-0.6336 |
0.0355 |
|
-0.8066 |
-1.3070 |
0.0355 |
H7 |
-1.3177 |
1.7773 |
-0.0393 |
|
1.5951 |
-1.5332 |
-0.0393 |
H8 |
1.3177 |
-1.7773 |
-0.0393 |
|
-1.5951 |
1.5332 |
-0.0393 |
H9 |
0.0161 |
2.5129 |
0.5774 |
|
2.4945 |
-0.3039 |
0.5774 |
H10 |
-0.0161 |
-2.5129 |
0.5774 |
|
-2.4945 |
0.3039 |
0.5774 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.3343 |
1.4072 |
2.4401 |
1.0895 |
2.1025 |
2.0159 |
2.5742 |
2.0195 |
3.1678 |
C2 |
1.3343 |
| 2.4401 |
1.4072 |
2.1025 |
1.0895 |
2.5742 |
2.0159 |
3.1678 |
2.0195 |
N3 |
1.4072 |
2.4401 |
| 3.7425 |
2.1003 |
2.7114 |
1.0122 |
3.9723 |
1.0124 |
4.4220 |
N4 |
2.4401 |
1.4072 |
3.7425 |
| 2.7114 |
2.1003 |
3.9723 |
1.0122 |
4.4220 |
1.0124 |
H5 |
1.0895 |
2.1025 |
2.1003 |
2.7114 |
| 3.0716 |
2.9486 |
2.4134 |
2.3954 |
3.4924 |
H6 |
2.1025 |
1.0895 |
2.7114 |
2.1003 |
3.0716 |
| 2.4134 |
2.9486 |
3.4924 |
2.3954 |
H7 |
2.0159 |
2.5742 |
1.0122 |
3.9723 |
2.9486 |
2.4134 |
| 4.4249 |
1.6433 |
4.5255 |
H8 |
2.5742 |
2.0159 |
3.9723 |
1.0122 |
2.4134 |
2.9486 |
4.4249 |
| 4.5255 |
1.6433 |
H9 |
2.0195 |
3.1678 |
1.0124 |
4.4220 |
2.3954 |
3.4924 |
1.6433 |
4.5255 |
| 5.0260 |
H10 |
3.1678 |
2.0195 |
4.4220 |
1.0124 |
3.4924 |
2.3954 |
4.5255 |
1.6433 |
5.0260 |
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Maximum atom distance is 5.0260Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
125.744 |
|
C2 |
C1 |
N3 |
125.744 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
119.985 |
|
C1 |
N3 |
H7 |
111.832 |
C1 |
N3 |
H9 |
112.131 |
|
C2 |
C1 |
H5 |
119.985 |
C2 |
N4 |
H8 |
111.832 |
|
C2 |
N4 |
H10 |
112.131 |
N3 |
C1 |
H5 |
113.939 |
|
N4 |
C2 |
H6 |
113.939 |
H7 |
N3 |
H9 |
108.527 |
|
H8 |
N4 |
H10 |
108.527 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.