|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CCH (propyne)
1A' C3V
1910171554
InChI=1S/C3H4/c1-3-2/h1H,2H3 INChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2377 |
|
-1.2377 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.2271 |
|
0.2271 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.4094 |
|
1.4094 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.0000 |
2.4636 |
|
2.4636 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
1.0152 |
-1.6189 |
|
-1.6189 |
1.0152 |
0.0000 |
| H6 |
0.8792 |
-0.5076 |
-1.6189 |
|
-1.6189 |
-0.5076 |
0.8792 |
| H7 |
-0.8792 |
-0.5076 |
-1.6189 |
|
-1.6189 |
-0.5076 |
-0.8792 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4648 |
2.6471 |
3.7012 |
1.0844 |
1.0844 |
1.0844 |
| C2 |
1.4648 |
|
1.1823 |
2.2364 |
2.1068 |
2.1068 |
2.1068 |
| C3 |
2.6471 |
1.1823 |
|
1.0541 |
3.1940 |
3.1940 |
3.1940 |
| H4 |
3.7012 |
2.2364 |
1.0541 |
| 4.2068 |
4.2068 |
4.2068 |
| H5 |
1.0844 |
2.1068 |
3.1940 |
4.2068 |
| 1.7583 |
1.7583 |
| H6 |
1.0844 |
2.1068 |
3.1940 |
4.2068 |
1.7583 |
| 1.7583 |
| H7 |
1.0844 |
2.1068 |
3.1940 |
4.2068 |
1.7583 |
1.7583 |
|
Maximum atom distance is 4.2068Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
110.585 |
|
C2 |
C1 |
H6 |
110.585 |
|
C2 |
C1 |
H7 |
110.585 |
|
C2 |
C3 |
H4 |
180.000 |
|
H5 |
C1 |
H6 |
108.335 |
|
H5 |
C1 |
H7 |
108.335 |
|
H6 |
C1 |
H7 |
108.335 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.