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Geometry for C6H5CH2CH3 (Ethylbenzene) 1A' CS

1910171554
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 INChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N

MP2=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2385 0.4948 0.0000   0.0480 -0.2336 0.4948
C2 -0.2360 -0.2310 1.2222   1.2447 0.0148 -0.2310
C3 -0.2360 -1.6458 1.2240   1.2464 0.0152 -1.6458
C4 -0.2356 -2.3571 0.0000   0.0474 -0.2307 -2.3571
C5 -0.2360 -1.6458 -1.2240   -1.1514 -0.4776 -1.6458
C6 -0.2360 -0.2310 -1.2222   -1.1497 -0.4772 -0.2310
C7 -0.2053 2.0429 0.0000   0.0413 -0.2011 2.0429
C8 1.2573 2.5982 0.0000   -0.2531 1.2315 2.5982
H9 -0.2395 0.3167 2.1778   2.1815 0.2038 0.3167
H10 -0.2378 -2.1931 2.1792   2.1825 0.2057 -2.1931
H11 -0.2371 -3.4578 0.0000   0.0477 -0.2322 -3.4578
H12 -0.2378 -2.1931 -2.1792   -2.0868 -0.6715 -2.1931
H13 -0.2395 0.3167 -2.1778   -2.0851 -0.6729 0.3167
H14 -0.7356 2.4245 -0.8935   -0.7271 -0.9003 2.4245
H15 -0.7356 2.4245 0.8935   1.0232 -0.5407 2.4245
H16 1.8044 2.2539 0.8943   0.5128 1.9475 2.2539
H17 1.8044 2.2539 -0.8943   -1.2392 1.5875 2.2539
H18 1.2509 3.7021 0.0000   -0.2518 1.2253 3.7021
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.4215 2.4659 2.8519 2.4659 1.4215 1.5484 2.5810 2.1851 3.4603 3.9526 3.4603 2.1851 2.1838 2.1838 2.8403 2.8403 3.5362
C2 1.4215 1.4149 2.4524 2.8259 2.4444 2.5817 3.4246 1.1014 2.1830 3.4505 3.9268 3.4439 3.4318 2.7220 3.2319 3.8493 4.3788
C3 2.4659 1.4149 1.4156 2.4479 2.8259 3.8866 4.6626 2.1821 1.1009 2.1866 3.4469 3.9273 4.6153 4.1142 4.4136 4.8845 5.6842
C4 2.8519 2.4524 1.4156 1.4156 2.4524 4.4000 5.1752 3.4485 2.1854 1.1007 2.1854 3.4485 4.8900 4.8900 5.1207 5.1207 6.2388
C5 2.4659 2.8259 2.4479 1.4156 1.4149 3.8866 4.6626 3.9273 3.4469 2.1866 1.1009 2.1821 4.1142 4.6153 4.8845 4.4136 5.6842
C6 1.4215 2.4444 2.8259 2.4524 1.4149 2.5817 3.4246 3.4439 3.9268 3.4505 2.1830 1.1014 2.7220 3.4318 3.8493 3.2319 4.3788
C7 1.5484 2.5817 3.8866 4.4000 3.8866 2.5817 1.5645 2.7792 4.7637 5.5007 4.7637 2.7792 1.1068 1.1068 2.2098 2.2098 2.2076
C8 2.5810 3.4246 4.6626 5.1752 4.6626 3.4246 1.5645 3.4912 5.4718 6.2376 5.4718 3.4912 2.1908 2.1908 1.1035 1.1035 1.1039
H9 2.1851 1.1014 2.1821 3.4485 3.9273 3.4439 2.7792 3.4912 2.5097 4.3577 5.0282 4.3557 3.7579 2.5177 3.0948 4.1675 4.2925
H10 3.4603 2.1830 1.1009 2.1854 3.4469 3.9268 4.7637 5.4718 2.5097 2.5196 4.3584 5.0282 5.5688 4.8190 5.0593 5.7786 6.4590
H11 3.9526 3.4505 2.1866 1.1007 2.1866 3.4505 5.5007 6.2376 4.3577 2.5196 2.5196 4.3577 5.9706 5.9706 6.1311 6.1311 7.3129
H12 3.4603 3.9268 3.4469 2.1854 1.1009 2.1830 4.7637 5.4718 5.0282 4.3584 2.5196 2.5097 4.8190 5.5688 5.7786 5.0593 6.4590
H13 2.1851 3.4439 3.9273 3.4485 2.1821 1.1014 2.7792 3.4912 4.3557 5.0282 4.3577 2.5097 2.5177 3.7579 4.1675 3.0948 4.2925
H14 2.1838 3.4318 4.6153 4.8900 4.1142 2.7220 1.1068 2.1908 3.7579 5.5688 5.9706 4.8190 2.5177 1.7869 3.1107 2.5457 2.5252
H15 2.1838 2.7220 4.1142 4.8900 4.6153 3.4318 1.1068 2.1908 2.5177 4.8190 5.9706 5.5688 3.7579 1.7869 2.5457 3.1107 2.5252
H16 2.8403 3.2319 4.4136 5.1207 4.8845 3.8493 2.2098 1.1035 3.0948 5.0593 6.1311 5.7786 4.1675 3.1107 2.5457 1.7886 1.7898
H17 2.8403 3.8493 4.8845 5.1207 4.4136 3.2319 2.2098 1.1035 4.1675 5.7786 6.1311 5.0593 3.0948 2.5457 3.1107 1.7886 1.7898
H18 3.5362 4.3788 5.6842 6.2388 5.6842 4.3788 2.2076 1.1039 4.2925 6.4590 7.3129 6.4590 4.2925 2.5252 2.5252 1.7898 1.7898
Maximum atom distance is 7.3129Å between atoms H11 and H18.
picture of Ethylbenzene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.774 C1 C6 C5 120.774
C1 C7 C8 112.018 C2 C1 C6 118.593
C2 C1 C7 120.693 C2 C3 C4 120.089
C3 C4 C5 119.680 C4 C5 C6 120.089
C6 C1 C7 120.693
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.480 C1 C6 H13 119.480
C1 C7 H14 109.542 C1 C7 H15 109.542
C2 C3 H10 119.877 C3 C2 H9 119.745
C3 C4 H11 120.160 C4 C3 H10 120.034
C4 C5 H12 120.034 C5 C4 H11 120.160
C5 C6 H13 119.745 C6 C5 H12 119.877
C7 C8 H16 110.658 C7 C8 H17 110.658
C7 C8 H18 110.462 C8 C7 H14 108.993
C8 C7 H15 108.993 H14 C7 H15 107.650
H16 C8 H17 108.274 H16 C8 H18 108.354
H17 C8 H18 108.354

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