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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
wB97X-D/aug-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 |
-1.2365 |
|
0.0000 |
-1.2365 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.2190 |
|
0.0000 |
0.2190 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.4153 |
|
0.0000 |
1.4153 |
0.0000 |
| H4 |
0.0000 |
0.0000 |
2.4771 |
|
0.0000 |
2.4771 |
0.0000 |
| H5 |
0.0000 |
1.0195 |
-1.6213 |
|
1.0195 |
-1.6213 |
0.0000 |
| H6 |
0.8829 |
-0.5097 |
-1.6213 |
|
-0.5097 |
-1.6213 |
0.8829 |
| H7 |
-0.8829 |
-0.5097 |
-1.6213 |
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-0.5097 |
-1.6213 |
-0.8829 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4554 |
2.6517 |
3.7135 |
1.0897 |
1.0897 |
1.0897 |
| C2 |
1.4554 |
|
1.1963 |
2.2581 |
2.1037 |
2.1037 |
2.1037 |
| C3 |
2.6517 |
1.1963 |
|
1.0618 |
3.2031 |
3.2031 |
3.2031 |
| H4 |
3.7135 |
2.2581 |
1.0618 |
| 4.2232 |
4.2232 |
4.2232 |
| H5 |
1.0897 |
2.1037 |
3.2031 |
4.2232 |
| 1.7658 |
1.7658 |
| H6 |
1.0897 |
2.1037 |
3.2031 |
4.2232 |
1.7658 |
| 1.7658 |
| H7 |
1.0897 |
2.1037 |
3.2031 |
4.2232 |
1.7658 |
1.7658 |
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Maximum atom distance is 4.2232Å
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 |
110.679 |
|
C2 |
C1 |
H6 |
110.679 |
|
C2 |
C1 |
H7 |
110.679 |
|
C2 |
C3 |
H4 |
180.000 |
|
H5 |
C1 |
H6 |
108.237 |
|
H5 |
C1 |
H7 |
108.237 |
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H6 |
C1 |
H7 |
108.237 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.