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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
MP2/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0354 |
0.6141 |
-0.0279 |
|
-0.0284 |
0.0350 |
0.6141 |
| C2 |
-0.0354 |
-0.6141 |
-0.0279 |
|
-0.0275 |
-0.0357 |
-0.6141 |
| N3 |
0.0354 |
1.9978 |
-0.0246 |
|
-0.0250 |
0.0351 |
1.9978 |
| N4 |
-0.0354 |
-1.9978 |
-0.0246 |
|
-0.0242 |
-0.0357 |
-1.9978 |
| H5 |
-0.3528 |
2.4777 |
0.7819 |
|
0.7860 |
-0.3436 |
2.4777 |
| H6 |
0.8267 |
2.4785 |
-0.4422 |
|
-0.4519 |
0.8214 |
2.4785 |
| H7 |
0.3528 |
-2.4777 |
0.7819 |
|
0.7777 |
0.3620 |
-2.4777 |
| H8 |
-0.8267 |
-2.4785 |
-0.4422 |
|
-0.4324 |
-0.8319 |
-2.4785 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2302 |
1.3838 |
2.6129 |
2.0687 |
2.0674 |
3.2118 |
3.2371 |
| C2 |
1.2302 |
| 2.6129 |
1.3838 |
3.2118 |
3.2371 |
2.0687 |
2.0674 |
| N3 |
1.3838 |
2.6129 |
| 3.9963 |
1.0156 |
1.0157 |
4.5587 |
4.5777 |
| N4 |
2.6129 |
1.3838 |
3.9963 |
| 4.5587 |
4.5777 |
1.0156 |
1.0157 |
| H5 |
2.0687 |
3.2118 |
1.0156 |
4.5587 |
| 1.6999 |
5.0054 |
5.1271 |
| H6 |
2.0674 |
3.2371 |
1.0157 |
4.5777 |
1.6999 |
| 5.1271 |
5.2255 |
| H7 |
3.2118 |
2.0687 |
4.5587 |
1.0156 |
5.0054 |
5.1271 |
| 1.6999 |
| H8 |
3.2371 |
2.0674 |
4.5777 |
1.0157 |
5.1271 |
5.2255 |
1.6999 |
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Maximum atom distance is 5.2255Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
176.701 |
|
C2 |
C1 |
N3 |
176.701 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
118.323 |
|
C1 |
N3 |
H6 |
118.181 |
|
C2 |
N4 |
H7 |
118.323 |
|
C2 |
N4 |
H8 |
118.181 |
|
H5 |
N3 |
H6 |
113.620 |
|
H7 |
N4 |
H8 |
113.620 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.