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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

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2384 0.4943 0.0000   0.0476 -0.2336 0.4943
C2 -0.2358 -0.2220 1.2039   1.2268 0.0093 -0.2220
C3 -0.2358 -1.6185 1.2068   1.2296 0.0099 -1.6185
C4 -0.2355 -2.3219 0.0000   0.0470 -0.2308 -2.3219
C5 -0.2358 -1.6185 -1.2068   -1.1354 -0.4719 -1.6185
C6 -0.2358 -0.2220 -1.2039   -1.1326 -0.4714 -0.2220
C7 -0.1916 2.0066 0.0000   0.0382 -0.1877 2.0066
C8 1.2450 2.5469 0.0000   -0.2485 1.2199 2.5469
H9 -0.2399 0.3201 2.1505   2.1551 0.1943 0.3201
H10 -0.2392 -2.1578 2.1536   2.1580 0.1956 -2.1578
H11 -0.2386 -3.4110 0.0000   0.0476 -0.2338 -3.4110
H12 -0.2392 -2.1578 -2.1536   -2.0625 -0.6643 -2.1578
H13 -0.2399 0.3201 -2.1505   -2.0594 -0.6643 0.3201
H14 -0.7266 2.3869 -0.8808   -0.7180 -0.8878 2.3869
H15 -0.7266 2.3869 0.8808   1.0081 -0.5361 2.3869
H16 1.7897 2.1994 0.8862   0.5111 1.9306 2.1994
H17 1.7897 2.1994 -0.8862   -1.2256 1.5768 2.1994
H18 1.2517 3.6441 0.0000   -0.2499 1.2265 3.6441
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.4009 2.4332 2.8163 2.4332 1.4009 1.5130 2.5325 2.1576 3.4164 3.9054 3.4164 2.1576 2.1438 2.1438 2.7939 2.7939 3.4845
C2 1.4009 1.3965 2.4206 2.7860 2.4079 2.5333 3.3629 1.0908 2.1562 3.4087 3.8756 3.3980 3.3754 2.6742 3.1728 3.7861 4.3138
C3 2.4332 1.3965 1.3969 2.4136 2.7860 3.8209 4.5825 2.1561 1.0896 2.1609 3.4034 3.8768 4.5433 4.0484 4.3338 4.8021 5.6003
C4 2.8163 2.4206 1.3969 1.3969 2.4206 4.3287 5.0890 3.4066 2.1598 1.0891 2.1598 3.4066 4.8156 4.8156 5.0329 5.0329 6.1486
C5 2.4332 2.7860 2.4136 1.3969 1.3965 3.8209 4.5825 3.8768 3.4034 2.1609 1.0896 2.1561 4.0484 4.5433 4.8021 4.3338 5.6003
C6 1.4009 2.4079 2.7860 2.4206 1.3965 2.5333 3.3629 3.3980 3.8756 3.4087 2.1562 1.0908 2.6742 3.3754 3.7861 3.1728 4.3138
C7 1.5130 2.5333 3.8209 4.3287 3.8209 2.5333 1.5348 2.7334 4.6885 5.4178 4.6885 2.7334 1.0985 1.0985 2.1790 2.1790 2.1828
C8 2.5325 3.3629 4.5825 5.0890 4.5825 3.3629 1.5348 3.4334 5.3829 6.1399 5.3829 3.4334 2.1653 2.1653 1.0968 1.0968 1.0972
H9 2.1576 1.0908 2.1561 3.4066 3.8768 3.3980 2.7334 3.4334 2.4779 4.3065 4.9664 4.3011 3.7010 2.4740 3.0413 4.1077 4.2307
H10 3.4164 2.1562 1.0896 2.1598 3.4034 3.8756 4.6885 5.3829 2.4779 2.4917 4.3072 4.9664 5.4863 4.7447 4.9707 5.6870 6.3658
H11 3.9054 3.4087 2.1609 1.0891 2.1609 3.4087 5.4178 6.1399 4.3065 2.4917 2.4917 4.3065 5.8847 5.8847 6.0313 6.0313 7.2108
H12 3.4164 3.8756 3.4034 2.1598 1.0896 2.1562 4.6885 5.3829 4.9664 4.3072 2.4917 2.4779 4.7447 5.4863 5.6870 4.9707 6.3658
H13 2.1576 3.3980 3.8768 3.4066 2.1561 1.0908 2.7334 3.4334 4.3011 4.9664 4.3065 2.4779 2.4740 3.7010 4.1077 3.0413 4.2307
H14 2.1438 3.3754 4.5433 4.8156 4.0484 2.6742 1.0985 2.1653 3.7010 5.4863 5.8847 4.7447 2.4740 1.7616 3.0805 2.5233 2.5040
H15 2.1438 2.6742 4.0484 4.8156 4.5433 3.3754 1.0985 2.1653 2.4740 4.7447 5.8847 5.4863 3.7010 1.7616 2.5233 3.0805 2.5040
H16 2.7939 3.1728 4.3338 5.0329 4.8021 3.7861 2.1790 1.0968 3.0413 4.9707 6.0313 5.6870 4.1077 3.0805 2.5233 1.7724 1.7782
H17 2.7939 3.7861 4.8021 5.0329 4.3338 3.1728 2.1790 1.0968 4.1077 5.6870 6.0313 4.9707 3.0413 2.5233 3.0805 1.7724 1.7782
H18 3.4845 4.3138 5.6003 6.1486 5.6003 4.3138 2.1828 1.0972 4.2307 6.3658 7.2108 6.3658 4.2307 2.5040 2.5040 1.7782 1.7782
Maximum atom distance is 7.2108Å 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 120.870 C1 C6 C5 120.870
C1 C7 C8 112.388 C2 C1 C6 118.496
C2 C1 C7 120.732 C2 C3 C4 120.121
C3 C4 C5 119.523 C4 C5 C6 120.121
C6 C1 C7 120.732
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.451 C1 C6 H13 119.451
C1 C7 H14 109.327 C1 C7 H15 109.327
C2 C3 H10 119.786 C3 C2 H9 119.679
C3 C4 H11 120.238 C4 C3 H10 120.093
C4 C5 H12 120.093 C5 C4 H11 120.238
C5 C6 H13 119.679 C6 C5 H12 119.786
C7 C8 H16 110.692 C7 C8 H17 110.692
C7 C8 H18 110.967 C8 C7 H14 109.511
C8 C7 H15 109.511 H14 C7 H15 106.608
H16 C8 H17 107.806 H16 C8 H18 108.288
H17 C8 H18 108.288

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