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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 CH3CCH (propyne)
1A' C3V
1910171554
InChI=1S/C3H4/c1-3-2/h1H,2H3 INChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N
CCD/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2435 |
|
-1.2435 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.2203 |
|
0.2203 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.4228 |
|
1.4228 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.0000 |
2.4836 |
|
2.4836 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
1.0192 |
-1.6271 |
|
-1.6271 |
-0.1634 |
1.0060 |
| H6 |
0.8826 |
-0.5096 |
-1.6271 |
|
-1.6271 |
0.9529 |
-0.3615 |
| H7 |
-0.8826 |
-0.5096 |
-1.6271 |
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-1.6271 |
-0.7895 |
-0.6445 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4639 |
2.6663 |
3.7272 |
1.0889 |
1.0889 |
1.0889 |
| C2 |
1.4639 |
|
1.2024 |
2.2633 |
2.1099 |
2.1099 |
2.1099 |
| C3 |
2.6663 |
1.2024 |
|
1.0608 |
3.2156 |
3.2156 |
3.2156 |
| H4 |
3.7272 |
2.2633 |
1.0608 |
| 4.2351 |
4.2351 |
4.2351 |
| H5 |
1.0889 |
2.1099 |
3.2156 |
4.2351 |
| 1.7653 |
1.7653 |
| H6 |
1.0889 |
2.1099 |
3.2156 |
4.2351 |
1.7653 |
| 1.7653 |
| H7 |
1.0889 |
2.1099 |
3.2156 |
4.2351 |
1.7653 |
1.7653 |
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Maximum atom distance is 4.2351Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
110.622 |
|
C2 |
C1 |
H6 |
110.622 |
|
C2 |
C1 |
H7 |
110.622 |
|
C2 |
C3 |
H4 |
180.000 |
|
H5 |
C1 |
H6 |
108.297 |
|
H5 |
C1 |
H7 |
108.297 |
|
H6 |
C1 |
H7 |
108.297 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.