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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=
MP3=FULL/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3127 |
0.5852 |
0.0274 |
|
0.6211 |
0.2336 |
0.0274 |
| C2 |
-0.3127 |
-0.5852 |
0.0274 |
|
-0.6211 |
-0.2336 |
0.0274 |
| N3 |
-0.3127 |
1.8430 |
-0.1034 |
|
1.7864 |
-0.5508 |
-0.1034 |
| N4 |
0.3127 |
-1.8430 |
-0.1034 |
|
-1.7864 |
0.5508 |
-0.1034 |
| H5 |
1.3906 |
0.6234 |
0.0275 |
|
0.7997 |
1.2973 |
0.0275 |
| H6 |
-1.3906 |
-0.6234 |
0.0275 |
|
-0.7997 |
-1.2973 |
0.0275 |
| H7 |
-1.3157 |
1.7723 |
-0.0668 |
|
1.5852 |
-1.5359 |
-0.0668 |
| H8 |
1.3157 |
-1.7723 |
-0.0668 |
|
-1.5852 |
1.5359 |
-0.0668 |
| H9 |
-0.0045 |
2.4937 |
0.5987 |
|
2.4717 |
-0.3302 |
0.5987 |
| H10 |
0.0045 |
-2.4937 |
0.5987 |
|
-2.4717 |
0.3302 |
0.5987 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3271 |
1.4108 |
2.4318 |
1.0786 |
2.0886 |
2.0174 |
2.5637 |
2.0172 |
3.1466 |
| C2 |
1.3271 |
| 2.4318 |
1.4108 |
2.0886 |
1.0786 |
2.5637 |
2.0174 |
3.1466 |
2.0172 |
| N3 |
1.4108 |
2.4318 |
| 3.7387 |
2.0990 |
2.6949 |
1.0061 |
3.9653 |
1.0056 |
4.4046 |
| N4 |
2.4318 |
1.4108 |
3.7387 |
| 2.6949 |
2.0990 |
3.9653 |
1.0061 |
4.4046 |
1.0056 |
| H5 |
1.0786 |
2.0886 |
2.0990 |
2.6949 |
| 3.0480 |
2.9416 |
2.3987 |
2.4022 |
3.4589 |
| H6 |
2.0886 |
1.0786 |
2.6949 |
2.0990 |
3.0480 |
| 2.3987 |
2.9416 |
3.4589 |
2.4022 |
| H7 |
2.0174 |
2.5637 |
1.0061 |
3.9653 |
2.9416 |
2.3987 |
| 4.4145 |
1.6378 |
4.5149 |
| H8 |
2.5637 |
2.0174 |
3.9653 |
1.0061 |
2.3987 |
2.9416 |
4.4145 |
| 4.5149 |
1.6378 |
| H9 |
2.0172 |
3.1466 |
1.0056 |
4.4046 |
2.4022 |
3.4589 |
1.6378 |
4.5149 |
| 4.9874 |
| H10 |
3.1466 |
2.0172 |
4.4046 |
1.0056 |
3.4589 |
2.4022 |
4.5149 |
1.6378 |
4.9874 |
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Maximum atom distance is 4.9874Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.266 |
|
C2 |
C1 |
N3 |
125.266 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.147 |
|
C1 |
N3 |
H7 |
112.080 |
|
C1 |
N3 |
H9 |
112.102 |
|
C2 |
C1 |
H5 |
120.147 |
|
C2 |
N4 |
H8 |
112.080 |
|
C2 |
N4 |
H10 |
112.102 |
|
N3 |
C1 |
H5 |
114.301 |
|
N4 |
C2 |
H6 |
114.301 |
|
H7 |
N3 |
H9 |
109.002 |
|
H8 |
N4 |
H10 |
109.002 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.