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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

TPSSh/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2327 0.4915 0.0000   -0.0461 0.2281 0.4915
C2 -0.2340 -0.2264 1.2024   1.1323 0.4676 -0.2264
C3 -0.2340 -1.6214 1.2051   1.1349 0.4681 -1.6214
C4 -0.2334 -2.3247 0.0000   -0.0462 0.2288 -2.3247
C5 -0.2340 -1.6214 -1.2051   -1.2276 -0.0094 -1.6214
C6 -0.2340 -0.2264 -1.2024   -1.2250 -0.0089 -0.2264
C7 -0.1962 2.0055 0.0000   -0.0389 0.1923 2.0055
C8 1.2391 2.5618 0.0000   0.2455 -1.2145 2.5618
H9 -0.2401 0.3143 2.1459   2.0558 0.6605 0.3143
H10 -0.2393 -2.1588 2.1492   2.0592 0.6604 -2.1588
H11 -0.2373 -3.4104 0.0000   -0.0470 0.2326 -3.4104
H12 -0.2393 -2.1588 -2.1492   -2.1540 -0.1912 -2.1588
H13 -0.2401 0.3143 -2.1459   -2.1509 -0.1898 0.3143
H14 -0.7301 2.3833 -0.8798   -1.0070 0.5413 2.3833
H15 -0.7301 2.3833 0.8798   0.7178 0.8899 2.3833
H16 1.7889 2.2225 0.8840   1.2209 -1.5783 2.2225
H17 1.7889 2.2225 -0.8840   -0.5121 -1.9285 2.2225
H18 1.2330 3.6569 0.0000   0.2443 -1.2085 3.6569
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.4004 2.4324 2.8161 2.4324 1.4004 1.5145 2.5401 2.1532 3.4122 3.9018 3.4122 2.1532 2.1449 2.1449 2.8044 2.8044 3.4883
C2 1.4004 1.3950 2.4184 2.7825 2.4049 2.5355 3.3748 1.0874 2.1519 3.4034 3.8688 3.3917 3.3753 2.6760 3.1923 3.8003 4.3218
C3 2.4324 1.3950 1.3953 2.4102 2.7825 3.8221 4.5957 2.1522 1.0863 2.1570 3.3971 3.8698 4.5421 4.0484 4.3555 4.8199 5.6093
C4 2.8161 2.4184 1.3953 1.3953 2.4184 4.3303 5.1034 3.4013 2.1556 1.0857 2.1556 3.4013 4.8152 4.8152 5.0545 5.0545 6.1587
C5 2.4324 2.7825 2.4102 1.3953 1.3950 3.8221 4.5957 3.8698 3.3971 2.1570 1.0863 2.1522 4.0484 4.5421 4.8199 4.3555 5.6093
C6 1.4004 2.4049 2.7825 2.4184 1.3950 2.5355 3.3748 3.3917 3.8688 3.4034 2.1519 1.0874 2.6760 3.3753 3.8003 3.1923 4.3218
C7 1.5145 2.5355 3.8221 4.3303 3.8221 2.5355 1.5392 2.7326 4.6864 5.4161 4.6864 2.7326 1.0963 1.0963 2.1838 2.1838 2.1839
C8 2.5401 3.3748 4.5957 5.1034 4.5957 3.3748 1.5392 3.4415 5.3934 6.1519 5.3934 3.4415 2.1641 2.1641 1.0949 1.0949 1.0951
H9 2.1532 1.0874 2.1522 3.4013 3.8698 3.3917 2.7326 3.4415 2.4731 4.2986 4.9561 4.2917 3.6981 2.4747 3.0578 4.1156 4.2365
H10 3.4122 2.1519 1.0863 2.1556 3.3971 3.8688 4.6864 5.3934 2.4731 2.4870 4.2984 4.9561 5.4815 4.7416 4.9910 5.7017 6.3725
H11 3.9018 3.4034 2.1570 1.0857 2.1570 3.4034 5.4161 6.1519 4.2986 2.4870 2.4870 4.2986 5.8808 5.8808 6.0511 6.0511 7.2186
H12 3.4122 3.8688 3.3971 2.1556 1.0863 2.1519 4.6864 5.3934 4.9561 4.2984 2.4870 2.4731 4.7416 5.4815 5.7017 4.9910 6.3725
H13 2.1532 3.3917 3.8698 3.4013 2.1522 1.0874 2.7326 3.4415 4.2917 4.9561 4.2986 2.4731 2.4747 3.6981 4.1156 3.0578 4.2365
H14 2.1449 3.3753 4.5421 4.8152 4.0484 2.6760 1.0963 2.1641 3.6981 5.4815 5.8808 4.7416 2.4747 1.7597 3.0792 2.5240 2.4999
H15 2.1449 2.6760 4.0484 4.8152 4.5421 3.3753 1.0963 2.1641 2.4747 4.7416 5.8808 5.4815 3.6981 1.7597 2.5240 3.0792 2.4999
H16 2.8044 3.1923 4.3555 5.0545 4.8199 3.8003 2.1838 1.0949 3.0578 4.9910 6.0511 5.7017 4.1156 3.0792 2.5240 1.7680 1.7742
H17 2.8044 3.8003 4.8199 5.0545 4.3555 3.1923 2.1838 1.0949 4.1156 5.7017 6.0511 4.9910 3.0578 2.5240 3.0792 1.7680 1.7742
H18 3.4883 4.3218 5.6093 6.1587 5.6093 4.3218 2.1839 1.0951 4.2365 6.3725 7.2186 6.3725 4.2365 2.4999 2.4999 1.7742 1.7742
Maximum atom distance is 7.2186Å 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 120.947 C1 C6 C5 120.947
C1 C7 C8 112.567 C2 C1 C6 118.324
C2 C1 C7 120.830 C2 C3 C4 120.158
C3 C4 C5 119.467 C4 C5 C6 120.158
C6 C1 C7 120.830
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.344 C1 C6 H13 119.344
C1 C7 H14 109.437 C1 C7 H15 109.437
C2 C3 H10 119.759 C3 C2 H9 119.708
C3 C4 H11 120.266 C4 C3 H10 120.083
C4 C5 H12 120.083 C5 C4 H11 120.266
C5 C6 H13 119.708 C6 C5 H12 119.759
C7 C8 H16 110.870 C7 C8 H17 110.870
C7 C8 H18 110.867 C8 C7 H14 109.241
C8 C7 H15 109.241 H14 C7 H15 106.748
H16 C8 H17 107.679 H16 C8 H18 108.217
H17 C8 H18 108.217

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