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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

B1B95/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2340 0.4941 0.0000   0.0469 -0.2293 0.4941
C2 -0.2350 -0.2235 1.1990   1.2218 0.0100 -0.2235
C3 -0.2350 -1.6155 1.2021   1.2248 0.0107 -1.6155
C4 -0.2342 -2.3173 0.0000   0.0469 -0.2295 -2.3173
C5 -0.2350 -1.6155 -1.2021   -1.1306 -0.4710 -1.6155
C6 -0.2350 -0.2235 -1.1990   -1.1276 -0.4704 -0.2235
C7 -0.1897 1.9995 0.0000   0.0380 -0.1859 1.9995
C8 1.2369 2.5462 0.0000   -0.2478 1.2118 2.5462
H9 -0.2409 0.3192 2.1467   2.1514 0.1941 0.3192
H10 -0.2403 -2.1553 2.1500   2.1546 0.1954 -2.1553
H11 -0.2381 -3.4077 0.0000   0.0477 -0.2332 -3.4077
H12 -0.2403 -2.1553 -2.1500   -2.0583 -0.6662 -2.1553
H13 -0.2409 0.3192 -2.1467   -2.0549 -0.6661 0.3192
H14 -0.7270 2.3799 -0.8818   -0.7182 -0.8890 2.3799
H15 -0.7270 2.3799 0.8818   1.0096 -0.5356 2.3799
H16 1.7898 2.2037 0.8864   0.5098 1.9311 2.2037
H17 1.7898 2.2037 -0.8864   -1.2271 1.5759 2.2037
H18 1.2400 3.6456 0.0000   -0.2485 1.2149 3.6456
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.3974 2.4280 2.8114 2.4280 1.3974 1.5061 2.5248 2.1538 3.4121 3.9019 3.4121 2.1538 2.1393 2.1393 2.7936 2.7936 3.4791
C2 1.3974 1.3919 2.4128 2.7754 2.3980 2.5262 3.3579 1.0921 2.1532 3.4024 3.8662 3.3894 3.3689 2.6685 3.1763 3.7869 4.3108
C3 2.4280 1.3919 1.3920 2.4042 2.7754 3.8099 4.5750 2.1529 1.0909 2.1581 3.3953 3.8674 4.5329 4.0383 4.3342 4.8008 5.5945
C4 2.8114 2.4128 1.3920 1.3920 2.4128 4.3171 5.0811 3.3999 2.1561 1.0904 2.1561 3.3999 4.8046 4.8046 5.0321 5.0321 6.1424
C5 2.4280 2.7754 2.4042 1.3920 1.3919 3.8099 4.5750 3.8674 3.3953 2.1581 1.0909 2.1529 4.0383 4.5329 4.8008 4.3342 5.5945
C6 1.3974 2.3980 2.7754 2.4128 1.3919 2.5262 3.3579 3.3894 3.8662 3.4024 2.1532 1.0921 2.6685 3.3689 3.7869 3.1763 4.3108
C7 1.5061 2.5262 3.8099 4.3171 3.8099 2.5262 1.5277 2.7266 4.6785 5.4075 4.6785 2.7266 1.1004 1.1004 2.1785 2.1785 2.1803
C8 2.5248 3.3579 4.5750 5.0811 4.5750 3.3579 1.5277 3.4281 5.3767 6.1339 5.3767 3.4281 2.1592 2.1592 1.0994 1.0994 1.0994
H9 2.1538 1.0921 2.1529 3.3999 3.8674 3.3894 2.7266 3.4281 2.4745 4.3009 4.9583 4.2933 3.6952 2.4663 3.0436 4.1079 4.2268
H10 3.4121 2.1532 1.0909 2.1561 3.3953 3.8662 4.6785 5.3767 2.4745 2.4882 4.3001 4.9583 5.4770 4.7343 4.9718 5.6871 6.3612
H11 3.9019 3.4024 2.1581 1.0904 2.1581 3.4024 5.4075 6.1339 4.3009 2.4882 2.4882 4.3009 5.8748 5.8748 6.0321 6.0321 7.2065
H12 3.4121 3.8662 3.3953 2.1561 1.0909 2.1532 4.6785 5.3767 4.9583 4.3001 2.4882 2.4745 4.7343 5.4770 5.6871 4.9718 6.3612
H13 2.1538 3.3894 3.8674 3.3999 2.1529 1.0921 2.7266 3.4281 4.2933 4.9583 4.3009 2.4745 2.4663 3.6952 4.1079 3.0436 4.2268
H14 2.1393 3.3689 4.5329 4.8046 4.0383 2.6685 1.1004 2.1592 3.6952 5.4770 5.8748 4.7343 2.4663 1.7635 3.0809 2.5230 2.4998
H15 2.1393 2.6685 4.0383 4.8046 4.5329 3.3689 1.1004 2.1592 2.4663 4.7343 5.8748 5.4770 3.6952 1.7635 2.5230 3.0809 2.4998
H16 2.7936 3.1763 4.3342 5.0321 4.8008 3.7869 2.1785 1.0994 3.0436 4.9718 6.0321 5.6871 4.1079 3.0809 2.5230 1.7728 1.7796
H17 2.7936 3.7869 4.8008 5.0321 4.3342 3.1763 2.1785 1.0994 4.1079 5.6871 6.0321 4.9718 3.0436 2.5230 3.0809 1.7728 1.7796
H18 3.4791 4.3108 5.5945 6.1424 5.5945 4.3108 2.1803 1.0994 4.2268 6.3612 7.2065 6.3612 4.2268 2.4998 2.4998 1.7796 1.7796
Maximum atom distance is 7.2065Å 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 121.029 C1 C6 C5 121.029
C1 C7 C8 112.652 C2 C1 C6 118.194
C2 C1 C7 120.889 C2 C3 C4 120.152
C3 C4 C5 119.443 C4 C5 C6 120.152
C6 C1 C7 120.889
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.297 C1 C6 H13 119.297
C1 C7 H14 109.337 C1 C7 H15 109.337
C2 C3 H10 119.788 C3 C2 H9 119.673
C3 C4 H11 120.278 C4 C3 H10 120.059
C4 C5 H12 120.059 C5 C4 H11 120.278
C5 C6 H13 119.673 C6 C5 H12 119.788
C7 C8 H16 110.987 C7 C8 H17 110.987
C7 C8 H18 111.129 C8 C7 H14 109.408
C8 C7 H15 109.408 H14 C7 H15 106.510
H16 C8 H17 107.461 H16 C8 H18 108.064
H17 C8 H18 108.064

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