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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
MP2/aug-cc-pVQZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2419 |
|
-1.2419 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.2141 |
|
0.2141 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.4258 |
|
1.4258 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.0000 |
2.4869 |
|
2.4869 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
1.0175 |
-1.6251 |
|
-1.6251 |
0.9980 |
-0.1981 |
| H6 |
0.8812 |
-0.5087 |
-1.6251 |
|
-1.6251 |
-0.3274 |
0.9634 |
| H7 |
-0.8812 |
-0.5087 |
-1.6251 |
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-1.6251 |
-0.6706 |
-0.7653 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4560 |
2.6677 |
3.7287 |
1.0873 |
1.0873 |
1.0873 |
| C2 |
1.4560 |
|
1.2117 |
2.2728 |
2.1019 |
2.1019 |
2.1019 |
| C3 |
2.6677 |
1.2117 |
|
1.0610 |
3.2162 |
3.2162 |
3.2162 |
| H4 |
3.7287 |
2.2728 |
1.0610 |
| 4.2360 |
4.2360 |
4.2360 |
| H5 |
1.0873 |
2.1019 |
3.2162 |
4.2360 |
| 1.7624 |
1.7624 |
| H6 |
1.0873 |
2.1019 |
3.2162 |
4.2360 |
1.7624 |
| 1.7624 |
| H7 |
1.0873 |
2.1019 |
3.2162 |
4.2360 |
1.7624 |
1.7624 |
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Maximum atom distance is 4.2360Å
between atoms H4 and H5.
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 |
110.640 |
|
C2 |
C1 |
H6 |
110.640 |
|
C2 |
C1 |
H7 |
110.640 |
|
C2 |
C3 |
H4 |
180.000 |
|
H5 |
C1 |
H6 |
108.277 |
|
H5 |
C1 |
H7 |
108.277 |
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H6 |
C1 |
H7 |
108.277 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.