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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
CCSD/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0032 |
0.6029 |
0.0479 |
|
0.6029 |
0.0479 |
-0.0065 |
| C2 |
-0.0032 |
-0.6029 |
0.0479 |
|
-0.6029 |
0.0479 |
0.0065 |
| N3 |
-0.0032 |
1.9570 |
-0.0846 |
|
1.9567 |
-0.0846 |
-0.0347 |
| N4 |
0.0032 |
-1.9570 |
-0.0846 |
|
-1.9567 |
-0.0846 |
0.0347 |
| H5 |
-0.3172 |
2.4508 |
0.7359 |
|
2.4453 |
0.7359 |
-0.3566 |
| H6 |
0.8609 |
2.3427 |
-0.4314 |
|
2.3562 |
-0.4314 |
0.8232 |
| H7 |
0.3172 |
-2.4508 |
0.7359 |
|
-2.4453 |
0.7359 |
0.3566 |
| H8 |
-0.8609 |
-2.3427 |
-0.4314 |
|
-2.3562 |
-0.4314 |
-0.8232 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2059 |
1.3606 |
2.5634 |
1.9976 |
1.9980 |
3.1459 |
3.1069 |
| C2 |
1.2059 |
| 2.5634 |
1.3606 |
3.1459 |
3.1069 |
1.9976 |
1.9980 |
| N3 |
1.3606 |
2.5634 |
| 3.9141 |
1.0077 |
1.0079 |
4.4949 |
4.3981 |
| N4 |
2.5634 |
1.3606 |
3.9141 |
| 4.4949 |
4.3981 |
1.0077 |
1.0079 |
| H5 |
1.9976 |
3.1459 |
1.0077 |
4.4949 |
| 1.6620 |
4.9424 |
4.9634 |
| H6 |
1.9980 |
3.1069 |
1.0079 |
4.3981 |
1.6620 |
| 4.9634 |
4.9917 |
| H7 |
3.1459 |
1.9976 |
4.4949 |
1.0077 |
4.9424 |
4.9634 |
| 1.6620 |
| H8 |
3.1069 |
1.9980 |
4.3981 |
1.0079 |
4.9634 |
4.9917 |
1.6620 |
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Maximum atom distance is 4.9917Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
174.383 |
|
C2 |
C1 |
N3 |
174.383 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
114.193 |
|
C1 |
N3 |
H6 |
114.220 |
|
C2 |
N4 |
H7 |
114.193 |
|
C2 |
N4 |
H8 |
114.220 |
|
H5 |
N3 |
H6 |
111.096 |
|
H7 |
N4 |
H8 |
111.096 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.