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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0028 |
0.6036 |
0.0478 |
|
0.0479 |
-0.0020 |
0.6036 |
C2 |
-0.0028 |
-0.6036 |
0.0478 |
|
0.0478 |
0.0035 |
-0.6036 |
N3 |
-0.0028 |
1.9524 |
-0.0804 |
|
-0.0804 |
0.0015 |
1.9524 |
N4 |
0.0028 |
-1.9524 |
-0.0804 |
|
-0.0803 |
-0.0040 |
-1.9524 |
H5 |
-0.3381 |
2.4633 |
0.7254 |
|
0.7200 |
0.3495 |
2.4633 |
H6 |
0.8474 |
2.3570 |
-0.4498 |
|
-0.4364 |
-0.8544 |
2.3570 |
H7 |
0.3381 |
-2.4633 |
0.7254 |
|
0.7306 |
-0.3266 |
-2.4633 |
H8 |
-0.8474 |
-2.3570 |
-0.4498 |
|
-0.4631 |
0.8402 |
-2.3570 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.2072 |
1.3549 |
2.5592 |
2.0084 |
2.0089 |
3.1586 |
3.1202 |
C2 |
1.2072 |
| 2.5592 |
1.3549 |
3.1586 |
3.1202 |
2.0084 |
2.0089 |
N3 |
1.3549 |
2.5592 |
| 3.9048 |
1.0113 |
1.0115 |
4.5015 |
4.4069 |
N4 |
2.5592 |
1.3549 |
3.9048 |
| 4.5015 |
4.4069 |
1.0113 |
1.0115 |
H5 |
2.0084 |
3.1586 |
1.0113 |
4.5015 |
| 1.6727 |
4.9727 |
4.9875 |
H6 |
2.0089 |
3.1202 |
1.0115 |
4.4069 |
1.6727 |
| 4.9875 |
5.0094 |
H7 |
3.1586 |
2.0084 |
4.5015 |
1.0113 |
4.9727 |
4.9875 |
| 1.6727 |
H8 |
3.1202 |
2.0089 |
4.4069 |
1.0115 |
4.9875 |
5.0094 |
1.6727 |
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Maximum atom distance is 5.0094Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
174.549 |
|
C2 |
C1 |
N3 |
174.549 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
115.397 |
|
C1 |
N3 |
H6 |
115.425 |
C2 |
N4 |
H7 |
115.397 |
|
C2 |
N4 |
H8 |
115.425 |
H5 |
N3 |
H6 |
111.574 |
|
H7 |
N4 |
H8 |
111.574 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.