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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

B97D3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2418 0.4979 0.0000   -0.0492 0.2367 0.4979
C2 -0.2416 -0.2206 1.2033   1.1290 0.4813 -0.2206
C3 -0.2416 -1.6165 1.2065   1.1322 0.4820 -1.6165
C4 -0.2409 -2.3198 0.0000   -0.0490 0.2359 -2.3198
C5 -0.2416 -1.6165 -1.2065   -1.2305 -0.0089 -1.6165
C6 -0.2416 -0.2206 -1.2033   -1.2273 -0.0082 -0.2206
C7 -0.1843 2.0080 0.0000   -0.0375 0.1805 2.0080
C8 1.2610 2.5361 0.0000   0.2565 -1.2346 2.5361
H9 -0.2451 0.3219 2.1475   2.0528 0.6768 0.3219
H10 -0.2463 -2.1557 2.1514   2.0563 0.6788 -2.1557
H11 -0.2441 -3.4073 0.0000   -0.0496 0.2390 -3.4073
H12 -0.2463 -2.1557 -2.1514   -2.1565 -0.1965 -2.1557
H13 -0.2451 0.3219 -2.1475   -2.1525 -0.1969 0.3219
H14 -0.7129 2.3947 -0.8807   -1.0073 0.5188 2.3947
H15 -0.7129 2.3947 0.8807   0.7173 0.8771 2.3947
H16 1.8029 2.1826 0.8847   1.2329 -1.5853 2.1826
H17 1.8029 2.1826 -0.8847   -0.4994 -1.9452 2.1826
H18 1.2810 3.6325 0.0000   0.2606 -1.2542 3.6325
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.4015 2.4344 2.8178 2.4344 1.4015 1.5112 2.5323 2.1547 3.4161 3.9052 3.4161 2.1547 2.1437 2.1437 2.7931 2.7931 3.4849
C2 1.4015 1.3959 2.4197 2.7849 2.4066 2.5334 3.3623 1.0890 2.1549 3.4063 3.8728 3.3944 3.3771 2.6769 3.1713 3.7835 4.3142
C3 2.4344 1.3959 1.3966 2.4131 2.7849 3.8205 4.5779 2.1547 1.0879 2.1593 3.4010 3.8739 4.5462 4.0519 4.3263 4.7944 5.5969
C4 2.8178 2.4197 1.3966 1.3966 2.4197 4.3283 5.0829 3.4045 2.1577 1.0875 2.1577 3.4045 4.8192 4.8192 5.0231 5.0231 6.1438
C5 2.4344 2.7849 2.4131 1.3966 1.3959 3.8205 4.5779 3.8739 3.4010 2.1593 1.0879 2.1547 4.0519 4.5462 4.7944 4.3263 5.5969
C6 1.4015 2.4066 2.7849 2.4197 1.3959 2.5334 3.3623 3.3944 3.8728 3.4063 2.1549 1.0890 2.6769 3.3771 3.7835 3.1713 4.3142
C7 1.5112 2.5334 3.8205 4.3283 3.8205 2.5334 1.5387 2.7310 4.6871 5.4157 4.6871 2.7310 1.0975 1.0975 2.1823 2.1823 2.1877
C8 2.5323 3.3623 4.5779 5.0829 4.5779 3.3623 1.5387 3.4326 5.3771 6.1310 5.3771 3.4326 2.1660 2.1660 1.0960 1.0960 1.0966
H9 2.1547 1.0890 2.1547 3.4045 3.8739 3.3944 2.7310 3.4326 2.4776 4.3034 4.9618 4.2950 3.6994 2.4738 3.0416 4.1050 4.2309
H10 3.4161 2.1549 1.0879 2.1577 3.4010 3.8728 4.6871 5.3771 2.4776 2.4890 4.3028 4.9618 5.4879 4.7474 4.9623 5.6778 6.3611
H11 3.9052 3.4063 2.1593 1.0875 2.1593 3.4063 5.4157 6.1310 4.3034 2.4890 2.4890 4.3034 5.8871 5.8871 6.0183 6.0183 7.2031
H12 3.4161 3.8728 3.4010 2.1577 1.0879 2.1549 4.6871 5.3771 4.9618 4.3028 2.4890 2.4776 4.7474 5.4879 5.6778 4.9623 6.3611
H13 2.1547 3.3944 3.8739 3.4045 2.1547 1.0890 2.7310 3.4326 4.2950 4.9618 4.3034 2.4776 2.4738 3.6994 4.1050 3.0416 4.2309
H14 2.1437 3.3771 4.5462 4.8192 4.0519 2.6769 1.0975 2.1660 3.6994 5.4879 5.8871 4.7474 2.4738 1.7614 3.0807 2.5247 2.5067
H15 2.1437 2.6769 4.0519 4.8192 4.5462 3.3771 1.0975 2.1660 2.4738 4.7474 5.8871 5.4879 3.6994 1.7614 2.5247 3.0807 2.5067
H16 2.7931 3.1713 4.3263 5.0231 4.7944 3.7835 2.1823 1.0960 3.0416 4.9623 6.0183 5.6778 4.1050 3.0807 2.5247 1.7694 1.7768
H17 2.7931 3.7835 4.7944 5.0231 4.3263 3.1713 2.1823 1.0960 4.1050 5.6778 6.0183 4.9623 3.0416 2.5247 3.0807 1.7694 1.7768
H18 3.4849 4.3142 5.5969 6.1438 5.5969 4.3142 2.1877 1.0966 4.2309 6.3611 7.2031 6.3611 4.2309 2.5067 2.5067 1.7768 1.7768
Maximum atom distance is 7.2031Å 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 120.976 C1 C6 C5 120.976
C1 C7 C8 112.249 C2 C1 C6 118.315
C2 C1 C7 120.817 C2 C3 C4 120.106
C3 C4 C5 119.520 C4 C5 C6 120.106
C6 C1 C7 120.817
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.277 C1 C6 H13 119.277
C1 C7 H14 109.495 C1 C7 H15 109.495
C2 C3 H10 119.845 C3 C2 H9 119.746
C3 C4 H11 120.240 C4 C3 H10 120.049
C4 C5 H12 120.049 C5 C4 H11 120.240
C5 C6 H13 119.746 C6 C5 H12 119.845
C7 C8 H16 110.717 C7 C8 H17 110.717
C7 C8 H18 111.118 C8 C7 H14 109.357
C8 C7 H15 109.357 H14 C7 H15 106.733
H16 C8 H17 107.637 H16 C8 H18 108.265
H17 C8 H18 108.265

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