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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
Maximum atom distance is 7.6414Å between atoms H9 and H14.
picture of phenylacetylene
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.