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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/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5901 |
|
0.5901 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0203 |
|
2.0203 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2148 |
-0.1184 |
|
-0.1184 |
1.2148 |
0.0000 |
| C4 |
0.0000 |
-1.2148 |
-0.1184 |
|
-0.1184 |
-1.2148 |
0.0000 |
| C5 |
0.0000 |
1.2099 |
-1.5134 |
|
-1.5134 |
1.2099 |
0.0000 |
| C6 |
0.0000 |
-1.2099 |
-1.5134 |
|
-1.5134 |
-1.2099 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.2145 |
|
-2.2145 |
0.0000 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
3.2409 |
|
3.2409 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
0.0000 |
4.3060 |
|
4.3060 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1516 |
0.4318 |
|
0.4318 |
2.1516 |
0.0000 |
| H11 |
0.0000 |
-2.1516 |
0.4318 |
|
0.4318 |
-2.1516 |
0.0000 |
| H12 |
0.0000 |
2.1524 |
-2.0540 |
|
-2.0540 |
2.1524 |
0.0000 |
| H13 |
0.0000 |
-2.1524 |
-2.0540 |
|
-2.0540 |
-2.1524 |
0.0000 |
| H14 |
0.0000 |
0.0000 |
-3.3010 |
|
-3.3010 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4303 |
1.4063 |
1.4063 |
2.4266 |
2.4266 |
2.8045 |
2.6508 |
3.7159 |
2.1574 |
2.1574 |
3.4094 |
3.4094 |
3.8910 |
| C2 |
1.4303 |
| 2.4597 |
2.4597 |
3.7351 |
3.7351 |
4.2348 |
1.2206 |
2.2857 |
2.6745 |
2.6745 |
4.6079 |
4.6079 |
5.3213 |
| C3 |
1.4063 |
2.4597 |
| 2.4296 |
1.3950 |
2.7973 |
2.4226 |
3.5722 |
4.5882 |
1.0865 |
3.4111 |
2.1507 |
3.8839 |
3.4065 |
| C4 |
1.4063 |
2.4597 |
2.4296 |
| 2.7973 |
1.3950 |
2.4226 |
3.5722 |
4.5882 |
3.4111 |
1.0865 |
3.8839 |
2.1507 |
3.4065 |
| C5 |
2.4266 |
3.7351 |
1.3950 |
2.7973 |
| 2.4197 |
1.3983 |
4.9058 |
5.9438 |
2.1612 |
3.8837 |
1.0865 |
3.4054 |
2.1585 |
| C6 |
2.4266 |
3.7351 |
2.7973 |
1.3950 |
2.4197 |
|
1.3983 |
4.9058 |
5.9438 |
3.8837 |
2.1612 |
3.4054 |
1.0865 |
2.1585 |
| C7 |
2.8045 |
4.2348 |
2.4226 |
2.4226 |
1.3983 |
1.3983 |
| 5.4554 |
6.5205 |
3.4106 |
3.4106 |
2.1583 |
2.1583 |
1.0865 |
| C8 |
2.6508 |
1.2206 |
3.5722 |
3.5722 |
4.9058 |
4.9058 |
5.4554 |
|
1.0651 |
3.5384 |
3.5384 |
5.7156 |
5.7156 |
6.5419 |
| H9 |
3.7159 |
2.2857 |
4.5882 |
4.5882 |
5.9438 |
5.9438 |
6.5205 |
1.0651 |
| 4.4315 |
4.4315 |
6.7143 |
6.7143 |
7.6070 |
| H10 |
2.1574 |
2.6745 |
1.0865 |
3.4111 |
2.1612 |
3.8837 |
3.4106 |
3.5384 |
4.4315 |
| 4.3032 |
2.4858 |
4.9703 |
4.3085 |
| H11 |
2.1574 |
2.6745 |
3.4111 |
1.0865 |
3.8837 |
2.1612 |
3.4106 |
3.5384 |
4.4315 |
4.3032 |
| 4.9703 |
2.4858 |
4.3085 |
| H12 |
3.4094 |
4.6079 |
2.1507 |
3.8839 |
1.0865 |
3.4054 |
2.1583 |
5.7156 |
6.7143 |
2.4858 |
4.9703 |
| 4.3047 |
2.4875 |
| H13 |
3.4094 |
4.6079 |
3.8839 |
2.1507 |
3.4054 |
1.0865 |
2.1583 |
5.7156 |
6.7143 |
4.9703 |
2.4858 |
4.3047 |
| 2.4875 |
| H14 |
3.8910 |
5.3213 |
3.4065 |
3.4065 |
2.1585 |
2.1585 |
1.0865 |
6.5419 |
7.6070 |
4.3085 |
4.3085 |
2.4875 |
2.4875 |
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Maximum atom distance is 7.6070Å
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 |
120.048 |
|
C1 |
C4 |
C6 |
120.048 |
|
C2 |
C1 |
C3 |
120.251 |
|
C2 |
C1 |
C4 |
120.251 |
|
C3 |
C1 |
C4 |
119.498 |
|
C3 |
C5 |
C7 |
120.295 |
|
C4 |
C6 |
C7 |
120.295 |
|
C5 |
C7 |
C6 |
119.818 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
119.320 |
|
C1 |
C4 |
H11 |
119.320 |
|
C2 |
C8 |
H9 |
180.000 |
|
C3 |
C5 |
H12 |
119.634 |
|
C4 |
C6 |
H13 |
119.634 |
|
C5 |
C3 |
H10 |
120.633 |
|
C5 |
C7 |
H14 |
120.091 |
|
C6 |
C4 |
H11 |
120.633 |
|
C6 |
C7 |
H14 |
120.091 |
|
C7 |
C5 |
H12 |
120.072 |
|
C7 |
C6 |
H13 |
120.072 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.