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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
B3LYPultrafine/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 |
|
-1.2365 |
-0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.2189 |
|
0.2189 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
1.4178 |
|
1.4178 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
0.0000 |
2.4785 |
|
2.4785 |
0.0000 |
0.0000 |
| H5 |
0.0000 |
1.0191 |
-1.6264 |
|
-1.6264 |
-1.0191 |
0.0000 |
| H6 |
0.8825 |
-0.5095 |
-1.6264 |
|
-1.6264 |
0.5095 |
-0.8825 |
| H7 |
-0.8825 |
-0.5095 |
-1.6264 |
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-1.6264 |
0.5095 |
0.8825 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4554 |
2.6543 |
3.7150 |
1.0911 |
1.0911 |
1.0911 |
| C2 |
1.4554 |
|
1.1989 |
2.2596 |
2.1079 |
2.1079 |
2.1079 |
| C3 |
2.6543 |
1.1989 |
|
1.0607 |
3.2102 |
3.2102 |
3.2102 |
| H4 |
3.7150 |
2.2596 |
1.0607 |
| 4.2295 |
4.2295 |
4.2295 |
| H5 |
1.0911 |
2.1079 |
3.2102 |
4.2295 |
| 1.7651 |
1.7651 |
| H6 |
1.0911 |
2.1079 |
3.2102 |
4.2295 |
1.7651 |
| 1.7651 |
| H7 |
1.0911 |
2.1079 |
3.2102 |
4.2295 |
1.7651 |
1.7651 |
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Maximum atom distance is 4.2295Å
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 |
110.938 |
|
C2 |
C1 |
H6 |
110.938 |
|
C2 |
C1 |
H7 |
110.938 |
|
C2 |
C3 |
H4 |
180.000 |
|
H5 |
C1 |
H6 |
107.966 |
|
H5 |
C1 |
H7 |
107.966 |
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H6 |
C1 |
H7 |
107.966 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.