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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
B97D3/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5957 |
|
0.5957 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0204 |
|
2.0204 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2145 |
-0.1191 |
|
-0.1191 |
1.2145 |
0.0000 |
| C4 |
0.0000 |
-1.2145 |
-0.1191 |
|
-0.1191 |
-1.2145 |
0.0000 |
| C5 |
0.0000 |
1.2090 |
-1.5118 |
|
-1.5118 |
1.2090 |
0.0000 |
| C6 |
0.0000 |
-1.2090 |
-1.5118 |
|
-1.5118 |
-1.2090 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.2125 |
|
-2.2125 |
0.0000 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
3.2326 |
|
3.2326 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
0.0000 |
4.2986 |
|
4.2986 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1516 |
0.4302 |
|
0.4302 |
2.1516 |
0.0000 |
| H11 |
0.0000 |
-2.1516 |
0.4302 |
|
0.4302 |
-2.1516 |
0.0000 |
| H12 |
0.0000 |
2.1521 |
-2.0530 |
|
-2.0530 |
2.1521 |
0.0000 |
| H13 |
0.0000 |
-2.1521 |
-2.0530 |
|
-2.0530 |
-2.1521 |
0.0000 |
| H14 |
0.0000 |
0.0000 |
-3.2998 |
|
-3.2998 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4247 |
1.4092 |
1.4092 |
2.4297 |
2.4297 |
2.8083 |
2.6368 |
3.7028 |
2.1580 |
2.1580 |
3.4128 |
3.4128 |
3.8955 |
| C2 |
1.4247 |
| 2.4601 |
2.4601 |
3.7334 |
3.7334 |
4.2329 |
1.2122 |
2.2782 |
2.6755 |
2.6755 |
4.6070 |
4.6070 |
5.3202 |
| C3 |
1.4092 |
2.4601 |
| 2.4289 |
1.3927 |
2.7952 |
2.4202 |
3.5649 |
4.5815 |
1.0863 |
3.4106 |
2.1493 |
3.8825 |
3.4047 |
| C4 |
1.4092 |
2.4601 |
2.4289 |
| 2.7952 |
1.3927 |
2.4202 |
3.5649 |
4.5815 |
3.4106 |
1.0863 |
3.8825 |
2.1493 |
3.4047 |
| C5 |
2.4297 |
3.7334 |
1.3927 |
2.7952 |
| 2.4181 |
1.3974 |
4.8960 |
5.9348 |
2.1587 |
3.8814 |
1.0874 |
3.4044 |
2.1584 |
| C6 |
2.4297 |
3.7334 |
2.7952 |
1.3927 |
2.4181 |
|
1.3974 |
4.8960 |
5.9348 |
3.8814 |
2.1587 |
3.4044 |
1.0874 |
2.1584 |
| C7 |
2.8083 |
4.2329 |
2.4202 |
2.4202 |
1.3974 |
1.3974 |
| 5.4451 |
6.5111 |
3.4079 |
3.4079 |
2.1580 |
2.1580 |
1.0872 |
| C8 |
2.6368 |
1.2122 |
3.5649 |
3.5649 |
4.8960 |
4.8960 |
5.4451 |
|
1.0660 |
3.5331 |
3.5331 |
5.7069 |
5.7069 |
6.5323 |
| H9 |
3.7028 |
2.2782 |
4.5815 |
4.5815 |
5.9348 |
5.9348 |
6.5111 |
1.0660 |
| 4.4265 |
4.4265 |
6.7063 |
6.7063 |
7.5983 |
| H10 |
2.1580 |
2.6755 |
1.0863 |
3.4106 |
2.1587 |
3.8814 |
3.4079 |
3.5331 |
4.4265 |
| 4.3032 |
2.4832 |
4.9688 |
4.3061 |
| H11 |
2.1580 |
2.6755 |
3.4106 |
1.0863 |
3.8814 |
2.1587 |
3.4079 |
3.5331 |
4.4265 |
4.3032 |
| 4.9688 |
2.4832 |
4.3061 |
| H12 |
3.4128 |
4.6070 |
2.1493 |
3.8825 |
1.0874 |
3.4044 |
2.1580 |
5.7069 |
6.7063 |
2.4832 |
4.9688 |
| 4.3042 |
2.4872 |
| H13 |
3.4128 |
4.6070 |
3.8825 |
2.1493 |
3.4044 |
1.0874 |
2.1580 |
5.7069 |
6.7063 |
4.9688 |
2.4832 |
4.3042 |
| 2.4872 |
| H14 |
3.8955 |
5.3202 |
3.4047 |
3.4047 |
2.1584 |
2.1584 |
1.0872 |
6.5323 |
7.5983 |
4.3061 |
4.3061 |
2.4872 |
2.4872 |
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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 |
120.256 |
|
C1 |
C4 |
C6 |
120.256 |
|
C2 |
C1 |
C3 |
120.479 |
|
C2 |
C1 |
C4 |
120.479 |
|
C3 |
C1 |
C4 |
119.042 |
|
C3 |
C5 |
C7 |
120.320 |
|
C4 |
C6 |
C7 |
120.320 |
|
C5 |
C7 |
C6 |
119.807 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
119.147 |
|
C1 |
C4 |
H11 |
119.147 |
|
C2 |
C8 |
H9 |
180.000 |
|
C3 |
C5 |
H12 |
119.629 |
|
C4 |
C6 |
H13 |
119.629 |
|
C5 |
C3 |
H10 |
120.597 |
|
C5 |
C7 |
H14 |
120.096 |
|
C6 |
C4 |
H11 |
120.597 |
|
C6 |
C7 |
H14 |
120.096 |
|
C7 |
C5 |
H12 |
120.052 |
|
C7 |
C6 |
H13 |
120.052 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.