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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/CEP-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5880 |
|
0.5880 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
2.0459 |
|
2.0459 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2238 |
-0.1212 |
|
-0.1212 |
1.2238 |
0.0000 |
| C4 |
0.0000 |
-1.2238 |
-0.1212 |
|
-0.1212 |
-1.2238 |
0.0000 |
| C5 |
0.0000 |
1.2204 |
-1.5281 |
|
-1.5281 |
1.2204 |
0.0000 |
| C6 |
0.0000 |
-1.2204 |
-1.5281 |
|
-1.5281 |
-1.2204 |
0.0000 |
| C7 |
0.0000 |
0.0000 |
-2.2333 |
|
-2.2333 |
0.0000 |
0.0000 |
| C8 |
0.0000 |
0.0000 |
3.2750 |
|
3.2750 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
0.0000 |
4.3312 |
|
4.3312 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1510 |
0.4234 |
|
0.4234 |
2.1510 |
0.0000 |
| H11 |
0.0000 |
-2.1510 |
0.4234 |
|
0.4234 |
-2.1510 |
0.0000 |
| H12 |
0.0000 |
2.1538 |
-2.0647 |
|
-2.0647 |
2.1538 |
0.0000 |
| H13 |
0.0000 |
-2.1538 |
-2.0647 |
|
-2.0647 |
-2.1538 |
0.0000 |
| H14 |
0.0000 |
0.0000 |
-3.3102 |
|
-3.3102 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4579 |
1.4145 |
1.4145 |
2.4428 |
2.4428 |
2.8213 |
2.6870 |
3.7432 |
2.1573 |
2.1573 |
3.4169 |
3.4169 |
3.8982 |
| C2 |
1.4579 |
| 2.4888 |
2.4888 |
3.7766 |
3.7766 |
4.2792 |
1.2291 |
2.2853 |
2.6943 |
2.6943 |
4.6406 |
4.6406 |
5.3561 |
| C3 |
1.4145 |
2.4888 |
| 2.4476 |
1.4069 |
2.8202 |
2.4410 |
3.6100 |
4.6175 |
1.0753 |
3.4185 |
2.1545 |
3.8968 |
3.4158 |
| C4 |
1.4145 |
2.4888 |
2.4476 |
| 2.8202 |
1.4069 |
2.4410 |
3.6100 |
4.6175 |
3.4185 |
1.0753 |
3.8968 |
2.1545 |
3.4158 |
| C5 |
2.4428 |
3.7766 |
1.4069 |
2.8202 |
| 2.4408 |
1.4095 |
4.9558 |
5.9850 |
2.1620 |
3.8955 |
1.0766 |
3.4166 |
2.1599 |
| C6 |
2.4428 |
3.7766 |
2.8202 |
1.4069 |
2.4408 |
|
1.4095 |
4.9558 |
5.9850 |
3.8955 |
2.1620 |
3.4166 |
1.0766 |
2.1599 |
| C7 |
2.8213 |
4.2792 |
2.4410 |
2.4410 |
1.4095 |
1.4095 |
| 5.5083 |
6.5645 |
3.4183 |
3.4183 |
2.1604 |
2.1604 |
1.0769 |
| C8 |
2.6870 |
1.2291 |
3.6100 |
3.6100 |
4.9558 |
4.9558 |
5.5083 |
|
1.0562 |
3.5719 |
3.5719 |
5.7577 |
5.7577 |
6.5852 |
| H9 |
3.7432 |
2.2853 |
4.6175 |
4.6175 |
5.9850 |
5.9850 |
6.5645 |
1.0562 |
| 4.4607 |
4.4607 |
6.7487 |
6.7487 |
7.6414 |
| H10 |
2.1573 |
2.6943 |
1.0753 |
3.4185 |
2.1620 |
3.8955 |
3.4183 |
3.5719 |
4.4607 |
| 4.3020 |
2.4881 |
4.9721 |
4.3089 |
| H11 |
2.1573 |
2.6943 |
3.4185 |
1.0753 |
3.8955 |
2.1620 |
3.4183 |
3.5719 |
4.4607 |
4.3020 |
| 4.9721 |
2.4881 |
4.3089 |
| H12 |
3.4169 |
4.6406 |
2.1545 |
3.8968 |
1.0766 |
3.4166 |
2.1604 |
5.7577 |
6.7487 |
2.4881 |
4.9721 |
| 4.3075 |
2.4880 |
| H13 |
3.4169 |
4.6406 |
3.8968 |
2.1545 |
3.4166 |
1.0766 |
2.1604 |
5.7577 |
6.7487 |
4.9721 |
2.4881 |
4.3075 |
| 2.4880 |
| H14 |
3.8982 |
5.3561 |
3.4158 |
3.4158 |
2.1599 |
2.1599 |
1.0769 |
6.5852 |
7.6414 |
4.3089 |
4.3089 |
2.4880 |
2.4880 |
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Maximum atom distance is 7.6414Å
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 |
119.954 |
|
C1 |
C4 |
C6 |
119.954 |
|
C2 |
C1 |
C3 |
120.092 |
|
C2 |
C1 |
C4 |
120.092 |
|
C3 |
C1 |
C4 |
119.815 |
|
C3 |
C5 |
C7 |
120.159 |
|
C4 |
C6 |
C7 |
120.159 |
|
C5 |
C7 |
C6 |
119.960 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
119.479 |
|
C1 |
C4 |
H11 |
119.479 |
|
C2 |
C8 |
H9 |
180.000 |
|
C3 |
C5 |
H12 |
119.753 |
|
C4 |
C6 |
H13 |
119.753 |
|
C5 |
C3 |
H10 |
120.567 |
|
C5 |
C7 |
H14 |
120.020 |
|
C6 |
C4 |
H11 |
120.567 |
|
C6 |
C7 |
H14 |
120.020 |
|
C7 |
C5 |
H12 |
120.088 |
|
C7 |
C6 |
H13 |
120.088 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.