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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
B3LYP/CEP-121G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0077 |
0.6138 |
0.0016 |
|
0.6138 |
0.0078 |
0.0016 |
| C2 |
-0.0077 |
-0.6138 |
0.0016 |
|
-0.6138 |
-0.0078 |
0.0016 |
| N3 |
-0.0077 |
1.9908 |
-0.0397 |
|
1.9908 |
-0.0073 |
-0.0397 |
| N4 |
0.0077 |
-1.9908 |
-0.0397 |
|
-1.9908 |
0.0073 |
-0.0397 |
| H5 |
-0.4146 |
2.4941 |
0.7441 |
|
2.4942 |
-0.4141 |
0.7441 |
| H6 |
0.7770 |
2.4682 |
-0.4755 |
|
2.4681 |
0.7775 |
-0.4755 |
| H7 |
0.4146 |
-2.4941 |
0.7441 |
|
-2.4942 |
0.4141 |
0.7441 |
| H8 |
-0.7770 |
-2.4682 |
-0.4755 |
|
-2.4681 |
-0.7775 |
-0.4755 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2278 |
1.3776 |
2.6049 |
2.0652 |
2.0636 |
3.2212 |
3.2160 |
| C2 |
1.2278 |
| 2.6049 |
1.3776 |
3.2212 |
3.2160 |
2.0652 |
2.0636 |
| N3 |
1.3776 |
2.6049 |
| 3.9816 |
1.0165 |
1.0167 |
4.5724 |
4.5458 |
| N4 |
2.6049 |
1.3776 |
3.9816 |
| 4.5724 |
4.5458 |
1.0165 |
1.0167 |
| H5 |
2.0652 |
3.2212 |
1.0165 |
4.5724 |
| 1.7053 |
5.0566 |
5.1229 |
| H6 |
2.0636 |
3.2160 |
1.0167 |
4.5458 |
1.7053 |
| 5.1229 |
5.1753 |
| H7 |
3.2212 |
2.0652 |
4.5724 |
1.0165 |
5.0566 |
5.1229 |
| 1.7053 |
| H8 |
3.2160 |
2.0636 |
4.5458 |
1.0167 |
5.1229 |
5.1753 |
1.7053 |
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Maximum atom distance is 5.1753Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
177.809 |
|
C2 |
C1 |
N3 |
177.809 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
118.439 |
|
C1 |
N3 |
H6 |
118.271 |
|
C2 |
N4 |
H7 |
118.439 |
|
C2 |
N4 |
H8 |
118.271 |
|
H5 |
N3 |
H6 |
114.012 |
|
H7 |
N4 |
H8 |
114.012 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.