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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CCH (propyne)
1A' C3V
1910171554
InChI=1S/C3H4/c1-3-2/h1H,2H3 INChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N
PBEPBE/3-21G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2473 |
|
-1.2473 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.2168 |
|
0.2168 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.4340 |
|
1.4340 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.0000 |
2.5040 |
|
2.5040 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
1.0330 |
-1.6415 |
|
-1.6415 |
1.0330 |
0.0000 |
| H6 |
0.8946 |
-0.5165 |
-1.6415 |
|
-1.6415 |
-0.5165 |
0.8946 |
| H7 |
-0.8946 |
-0.5165 |
-1.6415 |
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-1.6415 |
-0.5165 |
-0.8946 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4641 |
2.6813 |
3.7514 |
1.1056 |
1.1056 |
1.1056 |
| C2 |
1.4641 |
|
1.2172 |
2.2873 |
2.1260 |
2.1260 |
2.1260 |
| C3 |
2.6813 |
1.2172 |
|
1.0701 |
3.2443 |
3.2443 |
3.2443 |
| H4 |
3.7514 |
2.2873 |
1.0701 |
| 4.2723 |
4.2723 |
4.2723 |
| H5 |
1.1056 |
2.1260 |
3.2443 |
4.2723 |
| 1.7892 |
1.7892 |
| H6 |
1.1056 |
2.1260 |
3.2443 |
4.2723 |
1.7892 |
| 1.7892 |
| H7 |
1.1056 |
2.1260 |
3.2443 |
4.2723 |
1.7892 |
1.7892 |
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Maximum atom distance is 4.2723Å
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 |
110.885 |
|
C2 |
C1 |
H6 |
110.885 |
|
C2 |
C1 |
H7 |
110.885 |
|
C2 |
C3 |
H4 |
180.000 |
|
H5 |
C1 |
H6 |
108.021 |
|
H5 |
C1 |
H7 |
108.021 |
|
H6 |
C1 |
H7 |
108.021 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.