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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

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2297 0.4834 0.0000   0.4287 0.0000 -0.3204
C2 -0.2312 -0.2304 1.1926   -0.2714 1.1926 -0.1814
C3 -0.2312 -1.6153 1.1955   -1.6292 1.1955 0.0911
C4 -0.2306 -2.3139 0.0000   -2.3140 0.0000 0.2292
C5 -0.2312 -1.6153 -1.1955   -1.6292 -1.1955 0.0911
C6 -0.2312 -0.2304 -1.1926   -0.2714 -1.1926 -0.1814
C7 -0.1967 1.9966 0.0000   1.9189 0.0000 -0.5858
C8 1.2273 2.5628 0.0000   2.7542 0.0000 0.6991
H9 -0.2371 0.3007 2.1292   0.2482 2.1292 -0.2917
H10 -0.2357 -2.1474 2.1304   -2.1518 2.1304 0.1914
H11 -0.2337 -3.3893 0.0000   -3.3690 0.0000 0.4377
H12 -0.2357 -2.1474 -2.1304   -2.1518 -2.1304 0.1914
H13 -0.2371 0.3007 -2.1292   0.2482 -2.1292 -0.2917
H14 -0.7309 2.3691 -0.8686   2.1790 -0.8686 -1.1828
H15 -0.7309 2.3691 0.8686   2.1790 0.8686 -1.1828
H16 1.7783 2.2358 0.8755   2.5420 0.8755 1.3036
H17 1.7783 2.2358 -0.8755   2.5420 -0.8755 1.3036
H18 1.2123 3.6483 0.0000   3.8156 0.0000 0.4708
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3899 2.4153 2.7973 2.4153 1.3899 1.5136 2.5391 2.1371 3.3852 3.8726 3.3852 2.1371 2.1358 2.1358 2.8053 2.8053 3.4780
C2 1.3899 1.3848 2.4006 2.7605 2.3852 2.5265 3.3692 1.0768 2.1340 3.3765 3.8363 3.3640 3.3550 2.6669 3.1970 3.7944 4.3071
C3 2.4153 1.3848 1.3846 2.3909 2.7605 3.8048 4.5839 2.1314 1.0758 2.1392 3.3682 3.8373 4.5151 4.0289 4.3556 4.8122 5.5874
C4 2.7973 2.4006 1.3846 1.3846 2.4006 4.3107 5.0899 3.3719 2.1369 1.0754 2.1369 3.3719 4.7891 4.7891 5.0499 5.0499 6.1344
C5 2.4153 2.7605 2.3909 1.3846 1.3848 3.8048 4.5839 3.8373 3.3682 2.1392 1.0758 2.1314 4.0289 4.5151 4.8122 4.3556 5.5874
C6 1.3899 2.3852 2.7605 2.4006 1.3848 2.5265 3.3692 3.3640 3.8363 3.3765 2.1340 1.0768 2.6669 3.3550 3.7944 3.1970 4.3071
C7 1.5136 2.5265 3.8048 4.3107 3.8048 2.5265 1.5325 2.7224 4.6597 5.3860 4.6597 2.7224 1.0856 1.0856 2.1735 2.1735 2.1711
C8 2.5391 3.3692 4.5839 5.0899 4.5839 3.3692 1.5325 3.4344 5.3725 6.1287 5.3725 3.4344 2.1509 2.1509 1.0849 1.0849 1.0857
H9 2.1371 1.0768 2.1314 3.3719 3.8373 3.3640 2.7224 3.4344 2.4481 4.2602 4.9130 4.2584 3.6755 2.4721 3.0623 4.1030 4.2239
H10 3.3852 2.1340 1.0758 2.1369 3.3682 3.8363 4.6597 5.3725 2.4481 2.4660 4.2608 4.9130 5.4441 4.7155 4.9842 5.6836 6.3424
H11 3.8726 3.3765 2.1392 1.0754 2.1392 3.3765 5.3860 6.1287 4.2602 2.4660 2.4660 4.2602 5.8447 5.8447 6.0379 6.0379 7.1846
H12 3.3852 3.8363 3.3682 2.1369 1.0758 2.1340 4.6597 5.3725 4.9130 4.2608 2.4660 2.4481 4.7155 5.4441 5.6836 4.9842 6.3424
H13 2.1371 3.3640 3.8373 3.3719 2.1314 1.0768 2.7224 3.4344 4.2584 4.9130 4.2602 2.4481 2.4721 3.6755 4.1030 3.0623 4.2239
H14 2.1358 3.3550 4.5151 4.7891 4.0289 2.6669 1.0856 2.1509 3.6755 5.4441 5.8447 4.7155 2.4721 1.7372 3.0587 2.5127 2.4833
H15 2.1358 2.6669 4.0289 4.7891 4.5151 3.3550 1.0856 2.1509 2.4721 4.7155 5.8447 5.4441 3.6755 1.7372 2.5127 3.0587 2.4833
H16 2.8053 3.1970 4.3556 5.0499 4.8122 3.7944 2.1735 1.0849 3.0623 4.9842 6.0379 5.6836 4.1030 3.0587 2.5127 1.7510 1.7556
H17 2.8053 3.7944 4.8122 5.0499 4.3556 3.1970 2.1735 1.0849 4.1030 5.6836 6.0379 4.9842 3.0623 2.5127 3.0587 1.7510 1.7556
H18 3.4780 4.3071 5.5874 6.1344 5.5874 4.3071 2.1711 1.0857 4.2239 6.3424 7.1846 6.3424 4.2239 2.4833 2.4833 1.7556 1.7556
Maximum atom distance is 7.1846Å 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 121.022 C1 C6 C5 121.022
C1 C7 C8 112.930 C2 C1 C6 118.195
C2 C1 C7 120.896 C2 C3 C4 120.182
C3 C4 C5 119.397 C4 C5 C6 120.182
C6 C1 C7 120.896
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.541 C1 C6 H13 119.541
C1 C7 H14 109.411 C1 C7 H15 109.411
C2 C3 H10 119.763 C3 C2 H9 119.437
C3 C4 H11 120.302 C4 C3 H10 120.054
C4 C5 H12 120.054 C5 C4 H11 120.302
C5 C6 H13 119.437 C6 C5 H12 119.763
C7 C8 H16 111.134 C7 C8 H17 111.134
C7 C8 H18 110.890 C8 C7 H14 109.295
C8 C7 H15 109.295 H14 C7 H15 106.281
H16 C8 H17 107.608 H16 C8 H18 107.963
H17 C8 H18 107.963

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