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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
B2PLYP/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0060 |
0.6082 |
0.0346 |
|
0.0346 |
0.0064 |
0.6082 |
| C2 |
-0.0060 |
-0.6082 |
0.0346 |
|
0.0347 |
-0.0056 |
-0.6082 |
| N3 |
-0.0060 |
1.9644 |
-0.0740 |
|
-0.0739 |
-0.0069 |
1.9644 |
| N4 |
0.0060 |
-1.9644 |
-0.0740 |
|
-0.0741 |
0.0051 |
-1.9644 |
| H5 |
-0.3343 |
2.4554 |
0.7456 |
|
0.7496 |
-0.3251 |
2.4554 |
| H6 |
0.8453 |
2.3711 |
-0.4355 |
|
-0.4458 |
0.8399 |
2.3711 |
| H7 |
0.3343 |
-2.4554 |
0.7456 |
|
0.7414 |
0.3434 |
-2.4554 |
| H8 |
-0.8453 |
-2.3711 |
-0.4355 |
|
-0.4251 |
-0.8506 |
-2.3711 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2164 |
1.3606 |
2.5749 |
2.0083 |
2.0084 |
3.1620 |
3.1340 |
| C2 |
1.2164 |
| 2.5749 |
1.3606 |
3.1620 |
3.1340 |
2.0083 |
2.0084 |
| N3 |
1.3606 |
2.5749 |
| 3.9288 |
1.0102 |
1.0104 |
4.5080 |
4.4308 |
| N4 |
2.5749 |
1.3606 |
3.9288 |
| 4.5080 |
4.4308 |
1.0102 |
1.0104 |
| H5 |
2.0083 |
3.1620 |
1.0102 |
4.5080 |
| 1.6714 |
4.9560 |
4.9951 |
| H6 |
2.0084 |
3.1340 |
1.0104 |
4.4308 |
1.6714 |
| 4.9951 |
5.0346 |
| H7 |
3.1620 |
2.0083 |
4.5080 |
1.0102 |
4.9560 |
4.9951 |
| 1.6714 |
| H8 |
3.1340 |
2.0084 |
4.4308 |
1.0104 |
4.9951 |
5.0346 |
1.6714 |
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Maximum atom distance is 5.0346Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
175.298 |
|
C2 |
C1 |
N3 |
175.298 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
114.995 |
|
C1 |
N3 |
H6 |
114.984 |
|
C2 |
N4 |
H7 |
114.995 |
|
C2 |
N4 |
H8 |
114.984 |
|
H5 |
N3 |
H6 |
111.620 |
|
H7 |
N4 |
H8 |
111.620 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.