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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
B3PW91/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0050 |
0.6077 |
0.0347 |
|
0.0346 |
0.0061 |
0.6077 |
| C2 |
-0.0050 |
-0.6077 |
0.0347 |
|
0.0349 |
-0.0039 |
-0.6077 |
| N3 |
-0.0050 |
1.9595 |
-0.0728 |
|
-0.0726 |
-0.0072 |
1.9595 |
| N4 |
0.0050 |
-1.9595 |
-0.0728 |
|
-0.0729 |
0.0027 |
-1.9595 |
| H5 |
-0.3405 |
2.4579 |
0.7430 |
|
0.7532 |
-0.3174 |
2.4579 |
| H6 |
0.8441 |
2.3719 |
-0.4417 |
|
-0.4675 |
0.8301 |
2.3719 |
| H7 |
0.3405 |
-2.4579 |
0.7430 |
|
0.7322 |
0.3633 |
-2.4579 |
| H8 |
-0.8441 |
-2.3719 |
-0.4417 |
|
-0.4154 |
-0.8573 |
-2.3719 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2154 |
1.3561 |
2.5694 |
2.0111 |
2.0109 |
3.1642 |
3.1346 |
| C2 |
1.2154 |
| 2.5694 |
1.3561 |
3.1642 |
3.1346 |
2.0111 |
2.0109 |
| N3 |
1.3561 |
2.5694 |
| 3.9190 |
1.0132 |
1.0135 |
4.5053 |
4.4273 |
| N4 |
2.5694 |
1.3561 |
3.9190 |
| 4.5053 |
4.4273 |
1.0132 |
1.0135 |
| H5 |
2.0111 |
3.1642 |
1.0132 |
4.5053 |
| 1.6776 |
4.9627 |
4.9984 |
| H6 |
2.0109 |
3.1346 |
1.0135 |
4.4273 |
1.6776 |
| 4.9984 |
5.0353 |
| H7 |
3.1642 |
2.0111 |
4.5053 |
1.0132 |
4.9627 |
4.9984 |
| 1.6776 |
| H8 |
3.1346 |
2.0109 |
4.4273 |
1.0135 |
4.9984 |
5.0353 |
1.6776 |
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Maximum atom distance is 5.0353Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
175.365 |
|
C2 |
C1 |
N3 |
175.365 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.400 |
|
C1 |
N3 |
H6 |
115.364 |
|
C2 |
N4 |
H7 |
115.400 |
|
C2 |
N4 |
H8 |
115.364 |
|
H5 |
N3 |
H6 |
111.735 |
|
H7 |
N4 |
H8 |
111.735 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.