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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/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0049 |
0.6157 |
0.0451 |
|
0.0451 |
-0.0043 |
0.6157 |
| C2 |
-0.0049 |
-0.6157 |
0.0451 |
|
0.0450 |
0.0055 |
-0.6157 |
| N3 |
-0.0049 |
1.9769 |
-0.0854 |
|
-0.0855 |
0.0037 |
1.9769 |
| N4 |
0.0049 |
-1.9769 |
-0.0854 |
|
-0.0853 |
-0.0061 |
-1.9769 |
| H5 |
-0.3070 |
2.4644 |
0.7537 |
|
0.7494 |
0.3175 |
2.4644 |
| H6 |
0.8728 |
2.3603 |
-0.4263 |
|
-0.4142 |
-0.8786 |
2.3603 |
| H7 |
0.3070 |
-2.4644 |
0.7537 |
|
0.7579 |
-0.2965 |
-2.4644 |
| H8 |
-0.8728 |
-2.3603 |
-0.4263 |
|
-0.4384 |
0.8667 |
-2.3603 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2315 |
1.3674 |
2.5959 |
2.0043 |
2.0047 |
3.1750 |
3.1383 |
| C2 |
1.2315 |
| 2.5959 |
1.3674 |
3.1750 |
3.1383 |
2.0043 |
2.0047 |
| N3 |
1.3674 |
2.5959 |
| 3.9537 |
1.0164 |
1.0166 |
4.5306 |
4.4363 |
| N4 |
2.5959 |
1.3674 |
3.9537 |
| 4.5306 |
4.4363 |
1.0164 |
1.0166 |
| H5 |
2.0043 |
3.1750 |
1.0164 |
4.5306 |
| 1.6719 |
4.9669 |
4.9990 |
| H6 |
2.0047 |
3.1383 |
1.0166 |
4.4363 |
1.6719 |
| 4.9990 |
5.0330 |
| H7 |
3.1750 |
2.0043 |
4.5306 |
1.0164 |
4.9669 |
4.9990 |
| 1.6719 |
| H8 |
3.1383 |
2.0047 |
4.4363 |
1.0166 |
4.9990 |
5.0330 |
1.6719 |
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Maximum atom distance is 5.0330Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
174.457 |
|
C2 |
C1 |
N3 |
174.457 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.629 |
|
C1 |
N3 |
H6 |
113.657 |
|
C2 |
N4 |
H7 |
113.629 |
|
C2 |
N4 |
H8 |
113.657 |
|
H5 |
N3 |
H6 |
110.643 |
|
H7 |
N4 |
H8 |
110.643 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.