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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 NH2CCNH2 (Diaminoacetylene)
1A C2
1910171554
InChI=1S/C2H4N2/c3-1-2-4/h3-4H2 INChIKey=PGAFCJWTBHYLDN-UHFFFAOYSA-N
MP2/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0057 |
0.6159 |
0.0376 |
|
0.6156 |
0.0376 |
-0.0210 |
| C2 |
-0.0057 |
-0.6159 |
0.0376 |
|
-0.6156 |
0.0376 |
0.0210 |
| N3 |
-0.0057 |
1.9805 |
-0.0760 |
|
1.9784 |
-0.0760 |
-0.0914 |
| N4 |
0.0057 |
-1.9805 |
-0.0760 |
|
-1.9784 |
-0.0760 |
0.0914 |
| H5 |
-0.3326 |
2.4755 |
0.7475 |
|
2.4588 |
0.7475 |
-0.4394 |
| H6 |
0.8498 |
2.3871 |
-0.4410 |
|
2.4216 |
-0.4410 |
0.7457 |
| H7 |
0.3326 |
-2.4755 |
0.7475 |
|
-2.4588 |
0.7475 |
0.4394 |
| H8 |
-0.8498 |
-2.3871 |
-0.4410 |
|
-2.4216 |
-0.4410 |
-0.7457 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2319 |
1.3694 |
2.5989 |
2.0191 |
2.0196 |
3.1887 |
3.1590 |
| C2 |
1.2319 |
| 2.5989 |
1.3694 |
3.1887 |
3.1590 |
2.0191 |
2.0196 |
| N3 |
1.3694 |
2.5989 |
| 3.9610 |
1.0150 |
1.0151 |
4.5441 |
4.4634 |
| N4 |
2.5989 |
1.3694 |
3.9610 |
| 4.5441 |
4.4634 |
1.0150 |
1.0151 |
| H5 |
2.0191 |
3.1887 |
1.0150 |
4.5441 |
| 1.6788 |
4.9955 |
5.0324 |
| H6 |
2.0196 |
3.1590 |
1.0151 |
4.4634 |
1.6788 |
| 5.0324 |
5.0678 |
| H7 |
3.1887 |
2.0191 |
4.5441 |
1.0150 |
4.9955 |
5.0324 |
| 1.6788 |
| H8 |
3.1590 |
2.0196 |
4.4634 |
1.0151 |
5.0324 |
5.0678 |
1.6788 |
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Maximum atom distance is 5.0678Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
175.134 |
|
C2 |
C1 |
N3 |
175.134 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
114.922 |
|
C1 |
N3 |
H6 |
114.960 |
|
C2 |
N4 |
H7 |
114.922 |
|
C2 |
N4 |
H8 |
114.960 |
|
H5 |
N3 |
H6 |
111.577 |
|
H7 |
N4 |
H8 |
111.577 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.