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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
mPW1PW91/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0024 |
0.6060 |
-0.0143 |
|
0.6060 |
-0.0143 |
0.0023 |
| C2 |
-0.0024 |
-0.6060 |
-0.0143 |
|
-0.6060 |
-0.0143 |
-0.0023 |
| N3 |
-0.0024 |
1.9588 |
-0.0296 |
|
1.9588 |
-0.0296 |
-0.0025 |
| N4 |
0.0024 |
-1.9588 |
-0.0296 |
|
-1.9588 |
-0.0296 |
0.0025 |
| H5 |
-0.4145 |
2.4541 |
0.7596 |
|
2.4541 |
0.7596 |
-0.4147 |
| H6 |
0.7819 |
2.4409 |
-0.4667 |
|
2.4410 |
-0.4667 |
0.7817 |
| H7 |
0.4145 |
-2.4541 |
0.7596 |
|
-2.4541 |
0.7596 |
0.4147 |
| H8 |
-0.7819 |
-2.4409 |
-0.4667 |
|
-2.4410 |
-0.4667 |
-0.7817 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2120 |
1.3529 |
2.5648 |
2.0465 |
2.0443 |
3.1832 |
3.1786 |
| C2 |
1.2120 |
| 2.5648 |
1.3529 |
3.1832 |
3.1786 |
2.0465 |
2.0443 |
| N3 |
1.3529 |
2.5648 |
| 3.9176 |
1.0188 |
1.0191 |
4.5023 |
4.4896 |
| N4 |
2.5648 |
1.3529 |
3.9176 |
| 4.5023 |
4.4896 |
1.0188 |
1.0191 |
| H5 |
2.0465 |
3.1832 |
1.0188 |
4.5023 |
| 1.7133 |
4.9777 |
5.0596 |
| H6 |
2.0443 |
3.1786 |
1.0191 |
4.4896 |
1.7133 |
| 5.0596 |
5.1262 |
| H7 |
3.1832 |
2.0465 |
4.5023 |
1.0188 |
4.9777 |
5.0596 |
| 1.7133 |
| H8 |
3.1786 |
2.0443 |
4.4896 |
1.0191 |
5.0596 |
5.1262 |
1.7133 |
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Maximum atom distance is 5.1262Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
179.221 |
|
C2 |
C1 |
N3 |
179.221 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
118.604 |
|
C1 |
N3 |
H6 |
118.371 |
|
C2 |
N4 |
H7 |
118.604 |
|
C2 |
N4 |
H8 |
118.371 |
|
H5 |
N3 |
H6 |
114.429 |
|
H7 |
N4 |
H8 |
114.429 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.