|
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
B97D3/TZVP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2397 |
|
-1.2397 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.2161 |
|
0.2161 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.4251 |
|
1.4251 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.0000 |
2.4910 |
|
2.4910 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
1.0240 |
-1.6332 |
|
-1.6332 |
0.5680 |
0.8520 |
| H6 |
0.8868 |
-0.5120 |
-1.6332 |
|
-1.6332 |
0.4539 |
-0.9179 |
| H7 |
-0.8868 |
-0.5120 |
-1.6332 |
|
-1.6332 |
-1.0219 |
0.0659 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4558 |
2.6648 |
3.7307 |
1.0970 |
1.0970 |
1.0970 |
| C2 |
1.4558 |
|
1.2090 |
2.2749 |
2.1138 |
2.1138 |
2.1138 |
| C3 |
2.6648 |
1.2090 |
|
1.0659 |
3.2251 |
3.2251 |
3.2251 |
| H4 |
3.7307 |
2.2749 |
1.0659 |
| 4.2494 |
4.2494 |
4.2494 |
| H5 |
1.0970 |
2.1138 |
3.2251 |
4.2494 |
| 1.7736 |
1.7736 |
| H6 |
1.0970 |
2.1138 |
3.2251 |
4.2494 |
1.7736 |
| 1.7736 |
| H7 |
1.0970 |
2.1138 |
3.2251 |
4.2494 |
1.7736 |
1.7736 |
|
Maximum atom distance is 4.2494Å
between atoms H4 and H5.
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 |
111.018 |
|
C2 |
C1 |
H6 |
111.018 |
|
C2 |
C1 |
H7 |
111.018 |
|
C2 |
C3 |
H4 |
180.000 |
|
H5 |
C1 |
H6 |
107.882 |
|
H5 |
C1 |
H7 |
107.882 |
|
H6 |
C1 |
H7 |
107.882 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.