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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/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5922 |
|
0.0000 |
-0.0000 |
-0.5922 |
| C2 |
0.0000 |
0.0000 |
2.0330 |
|
0.0000 |
-0.0000 |
-2.0330 |
| C3 |
0.0000 |
1.2210 |
-0.1208 |
|
0.0000 |
-1.2210 |
0.1208 |
| C4 |
0.0000 |
-1.2210 |
-0.1208 |
|
-0.0000 |
1.2210 |
0.1208 |
| C5 |
0.0000 |
1.2163 |
-1.5237 |
|
-0.0000 |
-1.2163 |
1.5237 |
| C6 |
0.0000 |
-1.2163 |
-1.5237 |
|
-0.0000 |
1.2163 |
1.5237 |
| C7 |
0.0000 |
0.0000 |
-2.2292 |
|
-0.0000 |
0.0000 |
2.2292 |
| C8 |
0.0000 |
0.0000 |
3.2680 |
|
0.0000 |
-0.0000 |
-3.2680 |
| H9 |
0.0000 |
0.0000 |
4.3438 |
|
0.0000 |
-0.0000 |
-4.3438 |
| H10 |
0.0000 |
2.1650 |
0.4334 |
|
0.0000 |
-2.1650 |
-0.4334 |
| H11 |
0.0000 |
-2.1650 |
0.4334 |
|
-0.0000 |
2.1650 |
-0.4334 |
| H12 |
0.0000 |
2.1662 |
-2.0683 |
|
-0.0000 |
-2.1662 |
2.0683 |
| H13 |
0.0000 |
-2.1662 |
-2.0683 |
|
-0.0000 |
2.1662 |
2.0683 |
| H14 |
0.0000 |
0.0000 |
-3.3241 |
|
-0.0000 |
0.0000 |
3.3241 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4407 |
1.4140 |
1.4140 |
2.4406 |
2.4406 |
2.8214 |
2.6757 |
3.7516 |
2.1709 |
2.1709 |
3.4309 |
3.4309 |
3.9163 |
| C2 |
1.4407 |
| 2.4759 |
2.4759 |
3.7589 |
3.7589 |
4.2621 |
1.2350 |
2.3108 |
2.6919 |
2.6919 |
4.6382 |
4.6382 |
5.3571 |
| C3 |
1.4140 |
2.4759 |
| 2.4421 |
1.4028 |
2.8122 |
2.4364 |
3.6021 |
4.6286 |
1.0947 |
3.4311 |
2.1647 |
3.9071 |
3.4281 |
| C4 |
1.4140 |
2.4759 |
2.4421 |
| 2.8122 |
1.4028 |
2.4364 |
3.6021 |
4.6286 |
3.4311 |
1.0947 |
3.9071 |
2.1647 |
3.4281 |
| C5 |
2.4406 |
3.7589 |
1.4028 |
2.8122 |
| 2.4326 |
1.4061 |
4.9436 |
5.9922 |
2.1749 |
3.9068 |
1.0950 |
3.4260 |
2.1727 |
| C6 |
2.4406 |
3.7589 |
2.8122 |
1.4028 |
2.4326 |
|
1.4061 |
4.9436 |
5.9922 |
3.9068 |
2.1749 |
3.4260 |
1.0950 |
2.1727 |
| C7 |
2.8214 |
4.2621 |
2.4364 |
2.4364 |
1.4061 |
1.4061 |
| 5.4971 |
6.5730 |
3.4317 |
3.4317 |
2.1721 |
2.1721 |
1.0949 |
| C8 |
2.6757 |
1.2350 |
3.6021 |
3.6021 |
4.9436 |
4.9436 |
5.4971 |
|
1.0759 |
3.5668 |
3.5668 |
5.7592 |
5.7592 |
6.5920 |
| H9 |
3.7516 |
2.3108 |
4.6286 |
4.6286 |
5.9922 |
5.9922 |
6.5730 |
1.0759 |
| 4.4698 |
4.4698 |
6.7681 |
6.7681 |
7.6679 |
| H10 |
2.1709 |
2.6919 |
1.0947 |
3.4311 |
2.1749 |
3.9068 |
3.4317 |
3.5668 |
4.4698 |
| 4.3301 |
2.5017 |
5.0018 |
4.3366 |
| H11 |
2.1709 |
2.6919 |
3.4311 |
1.0947 |
3.9068 |
2.1749 |
3.4317 |
3.5668 |
4.4698 |
4.3301 |
| 5.0018 |
2.5017 |
4.3366 |
| H12 |
3.4309 |
4.6382 |
2.1647 |
3.9071 |
1.0950 |
3.4260 |
2.1721 |
5.7592 |
6.7681 |
2.5017 |
5.0018 |
| 4.3323 |
2.5039 |
| H13 |
3.4309 |
4.6382 |
3.9071 |
2.1647 |
3.4260 |
1.0950 |
2.1721 |
5.7592 |
6.7681 |
5.0018 |
2.5017 |
4.3323 |
| 2.5039 |
| H14 |
3.9163 |
5.3571 |
3.4281 |
3.4281 |
2.1727 |
2.1727 |
1.0949 |
6.5920 |
7.6679 |
4.3366 |
4.3366 |
2.5039 |
2.5039 |
|
Maximum atom distance is 7.6679Å
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 |
120.090 |
|
C1 |
C4 |
C6 |
120.090 |
|
C2 |
C1 |
C3 |
120.285 |
|
C2 |
C1 |
C4 |
120.285 |
|
C3 |
C1 |
C4 |
119.431 |
|
C3 |
C5 |
C7 |
120.310 |
|
C4 |
C6 |
C7 |
120.310 |
|
C5 |
C7 |
C6 |
119.769 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
119.298 |
|
C1 |
C4 |
H11 |
119.298 |
|
C2 |
C8 |
H9 |
180.000 |
|
C3 |
C5 |
H12 |
119.633 |
|
C4 |
C6 |
H13 |
119.633 |
|
C5 |
C3 |
H10 |
120.613 |
|
C5 |
C7 |
H14 |
120.116 |
|
C6 |
C4 |
H11 |
120.613 |
|
C6 |
C7 |
H14 |
120.116 |
|
C7 |
C5 |
H12 |
120.057 |
|
C7 |
C6 |
H13 |
120.057 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.