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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=FULL/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5939 |
|
0.5939 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0373 |
|
2.0373 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2210 |
-0.1200 |
|
-0.1200 |
1.2210 |
0.0000 |
| C4 |
0.0000 |
-1.2210 |
-0.1200 |
|
-0.1200 |
-1.2210 |
0.0000 |
| C5 |
0.0000 |
1.2168 |
-1.5236 |
|
-1.5236 |
1.2168 |
0.0000 |
| C6 |
0.0000 |
-1.2168 |
-1.5236 |
|
-1.5236 |
-1.2168 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.2298 |
|
-2.2298 |
0.0000 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
3.2624 |
|
3.2624 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
0.0000 |
4.3270 |
|
4.3270 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1603 |
0.4284 |
|
0.4284 |
2.1603 |
0.0000 |
| H11 |
0.0000 |
-2.1603 |
0.4284 |
|
0.4284 |
-2.1603 |
0.0000 |
| H12 |
0.0000 |
2.1596 |
-2.0640 |
|
-2.0640 |
2.1596 |
0.0000 |
| H13 |
0.0000 |
-2.1596 |
-2.0640 |
|
-2.0640 |
-2.1596 |
0.0000 |
| H14 |
0.0000 |
0.0000 |
-3.3164 |
|
-3.3164 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4434 |
1.4144 |
1.4144 |
2.4422 |
2.4422 |
2.8237 |
2.6685 |
3.7331 |
2.1666 |
2.1666 |
3.4247 |
3.4247 |
3.9103 |
| C2 |
1.4434 |
| 2.4789 |
2.4789 |
3.7630 |
3.7630 |
4.2671 |
1.2252 |
2.2897 |
2.6935 |
2.6935 |
4.6351 |
4.6351 |
5.3537 |
| C3 |
1.4144 |
2.4789 |
| 2.4421 |
1.4036 |
2.8130 |
2.4377 |
3.5961 |
4.6116 |
1.0876 |
3.4255 |
2.1587 |
3.8997 |
3.4217 |
| C4 |
1.4144 |
2.4789 |
2.4421 |
| 2.8130 |
1.4036 |
2.4377 |
3.5961 |
4.6116 |
3.4255 |
1.0876 |
3.8997 |
2.1587 |
3.4217 |
| C5 |
2.4422 |
3.7630 |
1.4036 |
2.8130 |
| 2.4336 |
1.4069 |
4.9383 |
5.9758 |
2.1681 |
3.9006 |
1.0867 |
3.4193 |
2.1667 |
| C6 |
2.4422 |
3.7630 |
2.8130 |
1.4036 |
2.4336 |
|
1.4069 |
4.9383 |
5.9758 |
3.9006 |
2.1681 |
3.4193 |
1.0867 |
2.1667 |
| C7 |
2.8237 |
4.2671 |
2.4377 |
2.4377 |
1.4069 |
1.4069 |
| 5.4922 |
6.5568 |
3.4253 |
3.4253 |
2.1659 |
2.1659 |
1.0866 |
| C8 |
2.6685 |
1.2252 |
3.5961 |
3.5961 |
4.9383 |
4.9383 |
5.4922 |
|
1.0646 |
3.5635 |
3.5635 |
5.7476 |
5.7476 |
6.5788 |
| H9 |
3.7331 |
2.2897 |
4.6116 |
4.6116 |
5.9758 |
5.9758 |
6.5568 |
1.0646 |
| 4.4571 |
4.4571 |
6.7460 |
6.7460 |
7.6434 |
| H10 |
2.1666 |
2.6935 |
1.0876 |
3.4255 |
2.1681 |
3.9006 |
3.4253 |
3.5635 |
4.4571 |
| 4.3205 |
2.4924 |
4.9873 |
4.3232 |
| H11 |
2.1666 |
2.6935 |
3.4255 |
1.0876 |
3.9006 |
2.1681 |
3.4253 |
3.5635 |
4.4571 |
4.3205 |
| 4.9873 |
2.4924 |
4.3232 |
| H12 |
3.4247 |
4.6351 |
2.1587 |
3.8997 |
1.0867 |
3.4193 |
2.1659 |
5.7476 |
6.7460 |
2.4924 |
4.9873 |
| 4.3192 |
2.4965 |
| H13 |
3.4247 |
4.6351 |
3.8997 |
2.1587 |
3.4193 |
1.0867 |
2.1659 |
5.7476 |
6.7460 |
4.9873 |
2.4924 |
4.3192 |
| 2.4965 |
| H14 |
3.9103 |
5.3537 |
3.4217 |
3.4217 |
2.1667 |
2.1667 |
1.0866 |
6.5788 |
7.6434 |
4.3232 |
4.3232 |
2.4965 |
2.4965 |
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Maximum atom distance is 7.6434Å
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 |
120.140 |
|
C1 |
C4 |
C6 |
120.140 |
|
C2 |
C1 |
C3 |
120.314 |
|
C2 |
C1 |
C4 |
120.314 |
|
C3 |
C1 |
C4 |
119.372 |
|
C3 |
C5 |
C7 |
120.304 |
|
C4 |
C6 |
C7 |
120.304 |
|
C5 |
C7 |
C6 |
119.740 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
119.405 |
|
C1 |
C4 |
H11 |
119.405 |
|
C2 |
C8 |
H9 |
180.000 |
|
C3 |
C5 |
H12 |
119.648 |
|
C4 |
C6 |
H13 |
119.648 |
|
C5 |
C3 |
H10 |
120.455 |
|
C5 |
C7 |
H14 |
120.130 |
|
C6 |
C4 |
H11 |
120.455 |
|
C6 |
C7 |
H14 |
120.130 |
|
C7 |
C5 |
H12 |
120.048 |
|
C7 |
C6 |
H13 |
120.048 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.