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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
B3LYP/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0048 |
0.6099 |
0.0390 |
|
0.0389 |
0.0054 |
0.6099 |
| C2 |
-0.0048 |
-0.6099 |
0.0390 |
|
0.0391 |
-0.0043 |
-0.6099 |
| N3 |
-0.0048 |
1.9640 |
-0.0775 |
|
-0.0774 |
-0.0060 |
1.9640 |
| N4 |
0.0048 |
-1.9640 |
-0.0775 |
|
-0.0776 |
0.0037 |
-1.9640 |
| H5 |
-0.3309 |
2.4633 |
0.7466 |
|
0.7513 |
-0.3201 |
2.4633 |
| H6 |
0.8556 |
2.3700 |
-0.4382 |
|
-0.4504 |
0.8492 |
2.3700 |
| H7 |
0.3309 |
-2.4633 |
0.7466 |
|
0.7418 |
0.3415 |
-2.4633 |
| H8 |
-0.8556 |
-2.3700 |
-0.4382 |
|
-0.4259 |
-0.8618 |
-2.3700 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2199 |
1.3591 |
2.5765 |
2.0120 |
2.0123 |
3.1704 |
3.1381 |
| C2 |
1.2199 |
| 2.5765 |
1.3591 |
3.1704 |
3.1381 |
2.0120 |
2.0123 |
| N3 |
1.3591 |
2.5765 |
| 3.9279 |
1.0172 |
1.0175 |
4.5158 |
4.4314 |
| N4 |
2.5765 |
1.3591 |
3.9279 |
| 4.5158 |
4.4314 |
1.0172 |
1.0175 |
| H5 |
2.0120 |
3.1704 |
1.0172 |
4.5158 |
| 1.6793 |
4.9708 |
5.0039 |
| H6 |
2.0123 |
3.1381 |
1.0175 |
4.4314 |
1.6793 |
| 5.0039 |
5.0394 |
| H7 |
3.1704 |
2.0120 |
4.5158 |
1.0172 |
4.9708 |
5.0039 |
| 1.6793 |
| H8 |
3.1381 |
2.0123 |
4.4314 |
1.0175 |
5.0039 |
5.0394 |
1.6793 |
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Maximum atom distance is 5.0394Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
175.006 |
|
C2 |
C1 |
N3 |
175.006 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
114.951 |
|
C1 |
N3 |
H6 |
114.956 |
|
C2 |
N4 |
H7 |
114.951 |
|
C2 |
N4 |
H8 |
114.956 |
|
H5 |
N3 |
H6 |
111.243 |
|
H7 |
N4 |
H8 |
111.243 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.