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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
MP2/CEP-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 |
0.6025 |
|
0.6025 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0785 |
|
2.0785 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2533 |
-0.1233 |
|
-0.1233 |
1.2533 |
0.0000 |
| C4 |
0.0000 |
-1.2533 |
-0.1233 |
|
-0.1233 |
-1.2533 |
0.0000 |
| C5 |
0.0000 |
1.2476 |
-1.5618 |
|
-1.5618 |
1.2476 |
0.0000 |
| C6 |
0.0000 |
-1.2476 |
-1.5618 |
|
-1.5618 |
-1.2476 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.2848 |
|
-2.2848 |
0.0000 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
3.3577 |
|
3.3577 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
0.0000 |
4.4338 |
|
4.4338 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1998 |
0.4349 |
|
0.4349 |
2.1998 |
0.0000 |
| H11 |
0.0000 |
-2.1998 |
0.4349 |
|
0.4349 |
-2.1998 |
0.0000 |
| H12 |
0.0000 |
2.2020 |
-2.1098 |
|
-2.1098 |
2.2020 |
0.0000 |
| H13 |
0.0000 |
-2.2020 |
-2.1098 |
|
-2.1098 |
-2.2020 |
0.0000 |
| H14 |
0.0000 |
0.0000 |
-3.3855 |
|
-3.3855 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4760 |
1.4483 |
1.4483 |
2.4982 |
2.4982 |
2.8873 |
2.7552 |
3.8312 |
2.2062 |
2.2062 |
3.4936 |
3.4936 |
3.9880 |
| C2 |
1.4760 |
| 2.5335 |
2.5335 |
3.8482 |
3.8482 |
4.3633 |
1.2792 |
2.3552 |
2.7460 |
2.7460 |
4.7319 |
4.7319 |
5.4640 |
| C3 |
1.4483 |
2.5335 |
| 2.5066 |
1.4385 |
2.8851 |
2.4986 |
3.6998 |
4.7263 |
1.0989 |
3.4979 |
2.2014 |
3.9856 |
3.4946 |
| C4 |
1.4483 |
2.5335 |
2.5066 |
| 2.8851 |
1.4385 |
2.4986 |
3.6998 |
4.7263 |
3.4979 |
1.0989 |
3.9856 |
2.2014 |
3.4946 |
| C5 |
2.4982 |
3.8482 |
1.4385 |
2.8851 |
| 2.4952 |
1.4420 |
5.0753 |
6.1240 |
2.2122 |
3.9839 |
1.1005 |
3.4928 |
2.2096 |
| C6 |
2.4982 |
3.8482 |
2.8851 |
1.4385 |
2.4952 |
|
1.4420 |
5.0753 |
6.1240 |
3.9839 |
2.2122 |
3.4928 |
1.1005 |
2.2096 |
| C7 |
2.8873 |
4.3633 |
2.4986 |
2.4986 |
1.4420 |
1.4420 |
| 5.6426 |
6.7186 |
3.4980 |
3.4980 |
2.2089 |
2.2089 |
1.1006 |
| C8 |
2.7552 |
1.2792 |
3.6998 |
3.6998 |
5.0753 |
5.0753 |
5.6426 |
|
1.0760 |
3.6581 |
3.6581 |
5.8943 |
5.8943 |
6.7432 |
| H9 |
3.8312 |
2.3552 |
4.7263 |
4.7263 |
6.1240 |
6.1240 |
6.7186 |
1.0760 |
| 4.5639 |
4.5639 |
6.9041 |
6.9041 |
7.8192 |
| H10 |
2.2062 |
2.7460 |
1.0989 |
3.4979 |
2.2122 |
3.9839 |
3.4980 |
3.6581 |
4.5639 |
| 4.3996 |
2.5447 |
5.0844 |
4.4085 |
| H11 |
2.2062 |
2.7460 |
3.4979 |
1.0989 |
3.9839 |
2.2122 |
3.4980 |
3.6581 |
4.5639 |
4.3996 |
| 5.0844 |
2.5447 |
4.4085 |
| H12 |
3.4936 |
4.7319 |
2.2014 |
3.9856 |
1.1005 |
3.4928 |
2.2089 |
5.8943 |
6.9041 |
2.5447 |
5.0844 |
| 4.4039 |
2.5448 |
| H13 |
3.4936 |
4.7319 |
3.9856 |
2.2014 |
3.4928 |
1.1005 |
2.2089 |
5.8943 |
6.9041 |
5.0844 |
2.5447 |
4.4039 |
| 2.5448 |
| H14 |
3.9880 |
5.4640 |
3.4946 |
3.4946 |
2.2096 |
2.2096 |
1.1006 |
6.7432 |
7.8192 |
4.4085 |
4.4085 |
2.5448 |
2.5448 |
|
Maximum atom distance is 7.8192Å
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 |
119.849 |
|
C1 |
C4 |
C6 |
119.849 |
|
C2 |
C1 |
C3 |
120.077 |
|
C2 |
C1 |
C4 |
120.077 |
|
C3 |
C1 |
C4 |
119.846 |
|
C3 |
C5 |
C7 |
120.322 |
|
C4 |
C6 |
C7 |
120.322 |
|
C5 |
C7 |
C6 |
119.812 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
119.389 |
|
C1 |
C4 |
H11 |
119.389 |
|
C2 |
C8 |
H9 |
180.000 |
|
C3 |
C5 |
H12 |
119.636 |
|
C4 |
C6 |
H13 |
119.636 |
|
C5 |
C3 |
H10 |
120.762 |
|
C5 |
C7 |
H14 |
120.094 |
|
C6 |
C4 |
H11 |
120.762 |
|
C6 |
C7 |
H14 |
120.094 |
|
C7 |
C5 |
H12 |
120.042 |
|
C7 |
C6 |
H13 |
120.042 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.