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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
HF/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5884 |
|
0.5884 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0302 |
|
2.0302 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2091 |
-0.1194 |
|
-0.1194 |
1.2091 |
0.0000 |
| C4 |
0.0000 |
-1.2091 |
-0.1194 |
|
-0.1194 |
-1.2091 |
0.0000 |
| C5 |
0.0000 |
1.2078 |
-1.5121 |
|
-1.5121 |
1.2078 |
0.0000 |
| C6 |
0.0000 |
-1.2078 |
-1.5121 |
|
-1.5121 |
-1.2078 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.2123 |
|
-2.2123 |
0.0000 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
3.2319 |
|
3.2319 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
0.0000 |
4.2847 |
|
4.2847 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1352 |
0.4198 |
|
0.4198 |
2.1352 |
0.0000 |
| H11 |
0.0000 |
-2.1352 |
0.4198 |
|
0.4198 |
-2.1352 |
0.0000 |
| H12 |
0.0000 |
2.1379 |
-2.0448 |
|
-2.0448 |
2.1379 |
0.0000 |
| H13 |
0.0000 |
-2.1379 |
-2.0448 |
|
-2.0448 |
-2.1379 |
0.0000 |
| H14 |
0.0000 |
0.0000 |
-3.2843 |
|
-3.2843 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4418 |
1.4011 |
1.4011 |
2.4230 |
2.4230 |
2.8007 |
2.6435 |
3.6964 |
2.1419 |
2.1419 |
3.3918 |
3.3918 |
3.8727 |
| C2 |
1.4418 |
| 2.4663 |
2.4663 |
3.7426 |
3.7426 |
4.2425 |
1.2017 |
2.2545 |
2.6744 |
2.6744 |
4.6018 |
4.6018 |
5.3145 |
| C3 |
1.4011 |
2.4663 |
| 2.4183 |
1.3927 |
2.7895 |
2.4171 |
3.5627 |
4.5671 |
1.0716 |
3.3876 |
2.1377 |
3.8614 |
3.3880 |
| C4 |
1.4011 |
2.4663 |
2.4183 |
| 2.7895 |
1.3927 |
2.4171 |
3.5627 |
4.5671 |
3.3876 |
1.0716 |
3.8614 |
2.1377 |
3.3880 |
| C5 |
2.4230 |
3.7426 |
1.3927 |
2.7895 |
| 2.4155 |
1.3961 |
4.8953 |
5.9213 |
2.1431 |
3.8611 |
1.0719 |
3.3879 |
2.1446 |
| C6 |
2.4230 |
3.7426 |
2.7895 |
1.3927 |
2.4155 |
|
1.3961 |
4.8953 |
5.9213 |
3.8611 |
2.1431 |
3.3879 |
1.0719 |
2.1446 |
| C7 |
2.8007 |
4.2425 |
2.4171 |
2.4171 |
1.3961 |
1.3961 |
| 5.4442 |
6.4970 |
3.3893 |
3.3893 |
2.1445 |
2.1445 |
1.0720 |
| C8 |
2.6435 |
1.2017 |
3.5627 |
3.5627 |
4.8953 |
4.8953 |
5.4442 |
|
1.0529 |
3.5308 |
3.5308 |
5.6933 |
5.6933 |
6.5162 |
| H9 |
3.6964 |
2.2545 |
4.5671 |
4.5671 |
5.9213 |
5.9213 |
6.4970 |
1.0529 |
| 4.4155 |
4.4155 |
6.6809 |
6.6809 |
7.5690 |
| H10 |
2.1419 |
2.6744 |
1.0716 |
3.3876 |
2.1431 |
3.8611 |
3.3893 |
3.5308 |
4.4155 |
| 4.2705 |
2.4647 |
4.9330 |
4.2755 |
| H11 |
2.1419 |
2.6744 |
3.3876 |
1.0716 |
3.8611 |
2.1431 |
3.3893 |
3.5308 |
4.4155 |
4.2705 |
| 4.9330 |
2.4647 |
4.2755 |
| H12 |
3.3918 |
4.6018 |
2.1377 |
3.8614 |
1.0719 |
3.3879 |
2.1445 |
5.6933 |
6.6809 |
2.4647 |
4.9330 |
| 4.2759 |
2.4713 |
| H13 |
3.3918 |
4.6018 |
3.8614 |
2.1377 |
3.3879 |
1.0719 |
2.1445 |
5.6933 |
6.6809 |
4.9330 |
2.4647 |
4.2759 |
| 2.4713 |
| H14 |
3.8727 |
5.3145 |
3.3880 |
3.3880 |
2.1446 |
2.1446 |
1.0720 |
6.5162 |
7.5690 |
4.2755 |
4.2755 |
2.4713 |
2.4713 |
|
Maximum atom distance is 7.5690Å
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 |
120.286 |
|
C1 |
C4 |
C6 |
120.286 |
|
C2 |
C1 |
C3 |
120.343 |
|
C2 |
C1 |
C4 |
120.343 |
|
C3 |
C1 |
C4 |
119.315 |
|
C3 |
C5 |
C7 |
120.160 |
|
C4 |
C6 |
C7 |
120.160 |
|
C5 |
C7 |
C6 |
119.794 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
119.445 |
|
C1 |
C4 |
H11 |
119.445 |
|
C2 |
C8 |
H9 |
180.000 |
|
C3 |
C5 |
H12 |
119.742 |
|
C4 |
C6 |
H13 |
119.742 |
|
C5 |
C3 |
H10 |
120.269 |
|
C5 |
C7 |
H14 |
120.103 |
|
C6 |
C4 |
H11 |
120.269 |
|
C6 |
C7 |
H14 |
120.103 |
|
C7 |
C5 |
H12 |
120.098 |
|
C7 |
C6 |
H13 |
120.098 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.