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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

wB97X-D/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2383 0.4944 0.0000   0.0479 -0.2334 0.4944
C2 -0.2377 -0.2216 1.2015   1.2247 0.0086 -0.2216
C3 -0.2377 -1.6157 1.2043   1.2275 0.0091 -1.6157
C4 -0.2379 -2.3183 0.0000   0.0478 -0.2330 -2.3183
C5 -0.2377 -1.6157 -1.2043   -1.1320 -0.4748 -1.6157
C6 -0.2377 -0.2216 -1.2015   -1.1292 -0.4742 -0.2216
C7 -0.1889 2.0048 0.0000   0.0379 -0.1850 2.0048
C8 1.2486 2.5400 0.0000   -0.2509 1.2232 2.5400
H9 -0.2396 0.3192 2.1453   2.1497 0.1963 0.3192
H10 -0.2408 -2.1529 2.1487   2.1533 0.1958 -2.1529
H11 -0.2409 -3.4044 0.0000   0.0484 -0.2359 -3.4044
H12 -0.2408 -2.1529 -2.1487   -2.0565 -0.6676 -2.1529
H13 -0.2396 0.3192 -2.1453   -2.0535 -0.6657 0.3192
H14 -0.7191 2.3874 -0.8794   -0.7170 -0.8811 2.3874
H15 -0.7191 2.3874 0.8794   1.0060 -0.5277 2.3874
H16 1.7927 2.1927 0.8841   0.5059 1.9338 2.1927
H17 1.7927 2.1927 -0.8841   -1.2263 1.5785 2.1927
H18 1.2572 3.6346 0.0000   -0.2526 1.2316 3.6346
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3986 2.4296 2.8127 2.4296 1.3986 1.5113 2.5289 2.1525 3.4096 3.8987 3.4096 2.1525 2.1420 2.1420 2.7912 2.7912 3.4781
C2 1.3986 1.3941 2.4165 2.7805 2.4029 2.5304 3.3584 1.0879 2.1511 3.4020 3.8670 3.3902 3.3718 2.6725 3.1705 3.7817 4.3068
C3 2.4296 1.3941 1.3943 2.4087 2.7805 3.8159 4.5748 2.1516 1.0865 2.1563 3.3958 3.8684 4.5386 4.0451 4.3277 4.7946 5.5902
C4 2.8127 2.4165 1.3943 1.3943 2.4165 4.3234 5.0806 3.3999 2.1551 1.0861 2.1551 3.3999 4.8113 4.8113 5.0254 5.0254 6.1378
C5 2.4296 2.7805 2.4087 1.3943 1.3941 3.8159 4.5748 3.8684 3.3958 2.1563 1.0865 2.1516 4.0451 4.5386 4.7946 4.3277 5.5902
C6 1.3986 2.4029 2.7805 2.4165 1.3941 2.5304 3.3584 3.3902 3.8670 3.4020 2.1511 1.0879 2.6725 3.3718 3.7817 3.1705 4.3068
C7 1.5113 2.5304 3.8159 4.3234 3.8159 2.5304 1.5339 2.7288 4.6805 5.4095 4.6805 2.7288 1.0958 1.0958 2.1780 2.1780 2.1788
C8 2.5289 3.3584 4.5748 5.0806 4.5748 3.3584 1.5339 3.4277 5.3720 6.1281 5.3720 3.4277 2.1606 2.1606 1.0947 1.0947 1.0946
H9 2.1525 1.0879 2.1516 3.3999 3.8684 3.3902 2.7288 3.4277 2.4721 4.2974 4.9548 4.2907 3.6955 2.4718 3.0383 4.1010 4.2231
H10 3.4096 2.1511 1.0865 2.1551 3.3958 3.8670 4.6805 5.3720 2.4721 2.4866 4.2974 4.9548 5.4784 4.7386 4.9618 5.6761 6.3526
H11 3.8987 3.4020 2.1563 1.0861 2.1563 3.4020 5.4095 6.1281 4.2974 2.4866 2.4866 4.2974 5.8777 5.8777 6.0203 6.0203 7.1966
H12 3.4096 3.8670 3.3958 2.1551 1.0865 2.1511 4.6805 5.3720 4.9548 4.2974 2.4866 2.4721 4.7386 5.4784 5.6761 4.9618 6.3526
H13 2.1525 3.3902 3.8684 3.3999 2.1516 1.0879 2.7288 3.4277 4.2907 4.9548 4.2974 2.4721 2.4718 3.6955 4.1010 3.0383 4.2231
H14 2.1420 3.3718 4.5386 4.8113 4.0451 2.6725 1.0958 2.1606 3.6955 5.4784 5.8777 4.7386 2.4718 1.7589 3.0752 2.5193 2.4969
H15 2.1420 2.6725 4.0451 4.8113 4.5386 3.3718 1.0958 2.1606 2.4718 4.7386 5.8777 5.4784 3.6955 1.7589 2.5193 3.0752 2.4969
H16 2.7912 3.1705 4.3277 5.0254 4.7946 3.7817 2.1780 1.0947 3.0383 4.9618 6.0203 5.6761 4.1010 3.0752 2.5193 1.7682 1.7741
H17 2.7912 3.7817 4.7946 5.0254 4.3277 3.1705 2.1780 1.0947 4.1010 5.6761 6.0203 4.9618 3.0383 2.5193 3.0752 1.7682 1.7741
H18 3.4781 4.3068 5.5902 6.1378 5.5902 4.3068 2.1788 1.0946 4.2231 6.3526 7.1966 6.3526 4.2231 2.4969 2.4969 1.7741 1.7741
Maximum atom distance is 7.1966Å 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 120.910 C1 C6 C5 120.910
C1 C7 C8 112.293 C2 C1 C6 118.417
C2 C1 C7 120.772 C2 C3 C4 120.141
C3 C4 C5 119.481 C4 C5 C6 120.141
C6 C1 C7 120.772
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.397 C1 C6 H13 119.397
C1 C7 H14 109.459 C1 C7 H15 109.459
C2 C3 H10 119.752 C3 C2 H9 119.693
C3 C4 H11 120.259 C4 C3 H10 120.107
C4 C5 H12 120.107 C5 C4 H11 120.259
C5 C6 H13 119.693 C6 C5 H12 119.752
C7 C8 H16 110.803 C7 C8 H17 110.803
C7 C8 H18 110.868 C8 C7 H14 109.366
C8 C7 H15 109.366 H14 C7 H15 106.742
H16 C8 H17 107.735 H16 C8 H18 108.259
H17 C8 H18 108.259

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