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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/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2407 0.5099 0.0000   -0.0449 0.2365 0.5099
C2 -0.2459 -0.2207 1.2291   1.1616 0.4710 -0.2207
C3 -0.2459 -1.6455 1.2323   1.1647 0.4716 -1.6455
C4 -0.2453 -2.3624 0.0000   -0.0458 0.2410 -2.3624
C5 -0.2459 -1.6455 -1.2323   -1.2565 0.0116 -1.6455
C6 -0.2459 -0.2207 -1.2291   -1.2534 0.0122 -0.2207
C7 -0.1916 2.0445 0.0000   -0.0358 0.1882 2.0445
C8 1.2843 2.5762 0.0000   0.2397 -1.2617 2.5762
H9 -0.2505 0.3273 2.1789   2.0939 0.6527 0.3273
H10 -0.2521 -2.1894 2.1826   2.0971 0.6551 -2.1894
H11 -0.2477 -3.4572 0.0000   -0.0462 0.2433 -3.4572
H12 -0.2521 -2.1894 -2.1826   -2.1913 -0.1597 -2.1894
H13 -0.2505 0.3273 -2.1789   -2.1874 -0.1606 0.3273
H14 -0.7198 2.4317 -0.8919   -1.0106 0.5407 2.4317
H15 -0.7198 2.4317 0.8919   0.7419 0.8736 2.4317
H16 1.8215 2.2106 0.8941   1.2183 -1.6226 2.2106
H17 1.8215 2.2106 -0.8941   -0.5384 -1.9563 2.2106
H18 1.3112 3.6813 0.0000   0.2447 -1.2882 3.6813
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.4298 2.4828 2.8723 2.4828 1.4298 1.5353 2.5681 2.1866 3.4713 3.9672 3.4713 2.1866 2.1722 2.1722 2.8185 2.8185 3.5308
C2 1.4298 1.4248 2.4694 2.8440 2.4581 2.5777 3.4168 1.0966 2.1875 3.4621 3.9390 3.4517 3.4290 2.7154 3.2089 3.8331 4.3773
C3 2.4828 1.4248 1.4257 2.4646 2.8440 3.8906 4.6564 2.1881 1.0950 2.1911 3.4579 3.9406 4.6217 4.1187 4.3884 4.8646 5.6849
C4 2.8723 2.4694 1.4257 1.4257 2.4694 4.4072 5.1701 3.4615 2.1894 1.0948 2.1894 3.4615 4.8994 4.8994 5.0974 5.0974 6.2410
C5 2.4828 2.8440 2.4646 1.4257 1.4248 3.8906 4.6564 3.9406 3.4579 2.1911 1.0950 2.1881 4.1187 4.6217 4.8646 4.3884 5.6849
C6 1.4298 2.4581 2.8440 2.4694 1.4248 2.5777 3.4168 3.4517 3.9390 3.4621 2.1875 1.0966 2.7154 3.4290 3.8331 3.2089 4.3773
C7 1.5353 2.5777 3.8906 4.4072 3.8906 2.5777 1.5687 2.7748 4.7637 5.5020 4.7637 2.7748 1.1066 1.1066 2.2089 2.2089 2.2221
C8 2.5681 3.4168 4.6564 5.1701 4.6564 3.4168 1.5687 3.4872 5.4622 6.2249 5.4622 3.4872 2.1983 2.1983 1.1053 1.1053 1.1055
H9 2.1866 1.0966 2.1881 3.4615 3.9406 3.4517 2.7748 3.4872 2.5168 4.3670 5.0355 4.3578 3.7522 2.5110 3.0807 4.1573 4.2937
H10 3.4713 2.1875 1.0950 2.1894 3.4579 3.9390 4.7637 5.4622 2.5168 2.5241 4.3651 5.0355 5.5701 4.8208 5.0319 5.7555 6.4555
H11 3.9672 3.4621 2.1911 1.0948 2.1911 3.4621 5.5020 6.2249 4.3670 2.5241 2.5241 4.3670 5.9748 5.9748 6.0996 6.0996 7.3068
H12 3.4713 3.9390 3.4579 2.1894 1.0950 2.1875 4.7637 5.4622 5.0355 4.3651 2.5241 2.5168 4.8208 5.5701 5.7555 5.0319 6.4555
H13 2.1866 3.4517 3.9406 3.4615 2.1881 1.0966 2.7748 3.4872 4.3578 5.0355 4.3670 2.5168 2.5110 3.7522 4.1573 3.0807 4.2937
H14 2.1722 3.4290 4.6217 4.8994 4.1187 2.7154 1.1066 2.1983 3.7522 5.5701 5.9748 4.8208 2.5110 1.7838 3.1139 2.5509 2.5460
H15 2.1722 2.7154 4.1187 4.8994 4.6217 3.4290 1.1066 2.1983 2.5110 4.8208 5.9748 5.5701 3.7522 1.7838 2.5509 3.1139 2.5460
H16 2.8185 3.2089 4.3884 5.0974 4.8646 3.8331 2.2089 1.1053 3.0807 5.0319 6.0996 5.7555 4.1573 3.1139 2.5509 1.7881 1.7952
H17 2.8185 3.8331 4.8646 5.0974 4.3884 3.2089 2.2089 1.1053 4.1573 5.7555 6.0996 5.0319 3.0807 2.5509 3.1139 1.7881 1.7952
H18 3.5308 4.3773 5.6849 6.2410 5.6849 4.3773 2.2221 1.1055 4.2937 6.4555 7.3068 6.4555 4.2937 2.5460 2.5460 1.7952 1.7952
Maximum atom distance is 7.3068Å 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 120.857 C1 C6 C5 120.857
C1 C7 C8 111.647 C2 C1 C6 118.543
C2 C1 C7 120.718 C2 C3 C4 120.062
C3 C4 C5 119.618 C4 C5 C6 120.062
C6 C1 C7 120.718
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.292 C1 C6 H13 119.292
C1 C7 H14 109.543 C1 C7 H15 109.543
C2 C3 H10 119.918 C3 C2 H9 119.851
C3 C4 H11 120.191 C4 C3 H10 120.020
C4 C5 H12 120.020 C5 C4 H11 120.191
C5 C6 H13 119.851 C6 C5 H12 119.918
C7 C8 H16 110.191 C7 C8 H17 110.191
C7 C8 H18 111.210 C8 C7 H14 109.297
C8 C7 H15 109.297 H14 C7 H15 107.416
H16 C8 H17 107.981 H16 C8 H18 108.592
H17 C8 H18 108.592

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