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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 C6H5CCH (phenylacetylene)
1A1 C2V
1910171554
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H INChIKey=UEXCJVNBTNXOEH-UHFFFAOYSA-N
MP3=FULL/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5855 |
|
0.5855 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0256 |
|
2.0256 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2122 |
-0.1189 |
|
-0.1189 |
1.2122 |
0.0000 |
| C4 |
0.0000 |
-1.2122 |
-0.1189 |
|
-0.1189 |
-1.2122 |
0.0000 |
| C5 |
0.0000 |
1.2079 |
-1.5116 |
|
-1.5116 |
1.2079 |
0.0000 |
| C6 |
0.0000 |
-1.2079 |
-1.5116 |
|
-1.5116 |
-1.2079 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.2107 |
|
-2.2107 |
0.0000 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
3.2339 |
|
3.2339 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
0.0000 |
4.3009 |
|
4.3009 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1492 |
0.4307 |
|
0.4307 |
2.1492 |
0.0000 |
| H11 |
0.0000 |
-2.1492 |
0.4307 |
|
0.4307 |
-2.1492 |
0.0000 |
| H12 |
0.0000 |
2.1504 |
-2.0523 |
|
-2.0523 |
2.1504 |
0.0000 |
| H13 |
0.0000 |
-2.1504 |
-2.0523 |
|
-2.0523 |
-2.1504 |
0.0000 |
| H14 |
0.0000 |
0.0000 |
-3.2974 |
|
-3.2974 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4401 |
1.4020 |
1.4020 |
2.4200 |
2.4200 |
2.7961 |
2.6484 |
3.7154 |
2.1547 |
2.1547 |
3.4032 |
3.4032 |
3.8829 |
| C2 |
1.4401 |
| 2.4634 |
2.4634 |
3.7377 |
3.7377 |
4.2363 |
1.2083 |
2.2753 |
2.6763 |
2.6763 |
4.6101 |
4.6101 |
5.3230 |
| C3 |
1.4020 |
2.4634 |
| 2.4244 |
1.3926 |
2.7922 |
2.4176 |
3.5652 |
4.5831 |
1.0863 |
3.4060 |
2.1489 |
3.8787 |
3.4017 |
| C4 |
1.4020 |
2.4634 |
2.4244 |
| 2.7922 |
1.3926 |
2.4176 |
3.5652 |
4.5831 |
3.4060 |
1.0863 |
3.8787 |
2.1489 |
3.4017 |
| C5 |
2.4200 |
3.7377 |
1.3926 |
2.7922 |
| 2.4158 |
1.3956 |
4.8967 |
5.9366 |
2.1583 |
3.8784 |
1.0866 |
3.4015 |
2.1560 |
| C6 |
2.4200 |
3.7377 |
2.7922 |
1.3926 |
2.4158 |
|
1.3956 |
4.8967 |
5.9366 |
3.8784 |
2.1583 |
3.4015 |
1.0866 |
2.1560 |
| C7 |
2.7961 |
4.2363 |
2.4176 |
2.4176 |
1.3956 |
1.3956 |
| 5.4445 |
6.5115 |
3.4052 |
3.4052 |
2.1562 |
2.1562 |
1.0867 |
| C8 |
2.6484 |
1.2083 |
3.5652 |
3.5652 |
4.8967 |
4.8967 |
5.4445 |
|
1.0670 |
3.5322 |
3.5322 |
5.7068 |
5.7068 |
6.5312 |
| H9 |
3.7154 |
2.2753 |
4.5831 |
4.5831 |
5.9366 |
5.9366 |
6.5115 |
1.0670 |
| 4.4269 |
4.4269 |
6.7072 |
6.7072 |
7.5983 |
| H10 |
2.1547 |
2.6763 |
1.0863 |
3.4060 |
2.1583 |
3.8784 |
3.4052 |
3.5322 |
4.4269 |
| 4.2983 |
2.4830 |
4.9650 |
4.3032 |
| H11 |
2.1547 |
2.6763 |
3.4060 |
1.0863 |
3.8784 |
2.1583 |
3.4052 |
3.5322 |
4.4269 |
4.2983 |
| 4.9650 |
2.4830 |
4.3032 |
| H12 |
3.4032 |
4.6101 |
2.1489 |
3.8787 |
1.0866 |
3.4015 |
2.1562 |
5.7068 |
6.7072 |
2.4830 |
4.9650 |
| 4.3007 |
2.4848 |
| H13 |
3.4032 |
4.6101 |
3.8787 |
2.1489 |
3.4015 |
1.0866 |
2.1562 |
5.7068 |
6.7072 |
4.9650 |
2.4830 |
4.3007 |
| 2.4848 |
| H14 |
3.8829 |
5.3230 |
3.4017 |
3.4017 |
2.1560 |
2.1560 |
1.0867 |
6.5312 |
7.5983 |
4.3032 |
4.3032 |
2.4848 |
2.4848 |
|
Maximum atom distance is 7.5983Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C8 |
180.000 |
|
C1 |
C3 |
C5 |
119.985 |
|
C1 |
C4 |
C6 |
119.985 |
|
C2 |
C1 |
C3 |
120.162 |
|
C2 |
C1 |
C4 |
120.162 |
|
C3 |
C1 |
C4 |
119.677 |
|
C3 |
C5 |
C7 |
120.238 |
|
C4 |
C6 |
C7 |
120.238 |
|
C5 |
C7 |
C6 |
119.877 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
119.441 |
|
C1 |
C4 |
H11 |
119.441 |
|
C2 |
C8 |
H9 |
180.000 |
|
C3 |
C5 |
H12 |
119.668 |
|
C4 |
C6 |
H13 |
119.668 |
|
C5 |
C3 |
H10 |
120.574 |
|
C5 |
C7 |
H14 |
120.061 |
|
C6 |
C4 |
H11 |
120.574 |
|
C6 |
C7 |
H14 |
120.061 |
|
C7 |
C5 |
H12 |
120.094 |
|
C7 |
C6 |
H13 |
120.094 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.