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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

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2399 0.5056 0.0000   0.0483 -0.2349 0.5056
C2 -0.2415 -0.2215 1.2228   1.2463 0.0097 -0.2215
C3 -0.2415 -1.6386 1.2248   1.2484 0.0101 -1.6386
C4 -0.2409 -2.3532 0.0000   0.0485 -0.2359 -2.3532
C5 -0.2415 -1.6386 -1.2248   -1.1511 -0.4832 -1.6386
C6 -0.2415 -0.2215 -1.2228   -1.1491 -0.4828 -0.2215
C7 -0.1927 2.0318 0.0000   0.0388 -0.1888 2.0318
C8 1.2664 2.5703 0.0000   -0.2550 1.2405 2.5703
H9 -0.2467 0.3224 2.1734   2.1786 0.1960 0.3224
H10 -0.2461 -2.1813 2.1758   2.1808 0.1971 -2.1813
H11 -0.2434 -3.4477 0.0000   0.0490 -0.2384 -3.4477
H12 -0.2461 -2.1813 -2.1758   -2.0816 -0.6793 -2.1813
H13 -0.2467 0.3224 -2.1734   -2.0792 -0.6794 0.3224
H14 -0.7221 2.4230 -0.8864   -0.7228 -0.8858 2.4230
H15 -0.7221 2.4230 0.8864   1.0136 -0.5288 2.4230
H16 1.8157 2.2190 0.8911   0.5072 1.9580 2.2190
H17 1.8157 2.2190 -0.8911   -1.2385 1.5991 2.2190
H18 1.2793 3.6756 0.0000   -0.2576 1.2531 3.6756
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.4226 2.4694 2.8588 2.4694 1.4226 1.5269 2.5558 2.1811 3.4574 3.9534 3.4574 2.1811 2.1667 2.1667 2.8205 2.8205 3.5152
C2 1.4226 1.4172 2.4575 2.8283 2.4455 2.5641 3.4005 1.0952 2.1792 3.4502 3.9231 3.4395 3.4166 2.7088 3.2091 3.8284 4.3583
C3 2.4694 1.4172 1.4180 2.4497 2.8283 3.8697 4.6357 2.1784 1.0949 2.1847 3.4436 3.9235 4.6027 4.1040 4.3846 4.8571 5.6616
C4 2.8588 2.4575 1.4180 1.4180 2.4575 4.3852 5.1491 3.4471 2.1826 1.0945 2.1826 3.4471 4.8816 4.8816 5.0921 5.0921 6.2175
C5 2.4694 2.8283 2.4497 1.4180 1.4172 3.8697 4.6357 3.9235 3.4436 2.1847 1.0949 2.1784 4.1040 4.6027 4.8571 4.3846 5.6616
C6 1.4226 2.4455 2.8283 2.4575 1.4172 2.5641 3.4005 3.4395 3.9231 3.4502 2.1792 1.0952 2.7088 3.4166 3.8284 3.2091 4.3583
C7 1.5269 2.5641 3.8697 4.3852 3.8697 2.5641 1.5553 2.7656 4.7420 5.4797 4.7420 2.7656 1.1041 1.1041 2.2052 2.2052 2.2066
C8 2.5558 3.4005 4.6357 5.1491 4.6357 3.4005 1.5553 3.4737 5.4406 6.2046 5.4406 3.4737 2.1821 2.1821 1.1042 1.1042 1.1053
H9 2.1811 1.0952 2.1784 3.4471 3.9235 3.4395 2.7656 3.4737 2.5037 4.3517 5.0184 4.3468 3.7418 2.5090 3.0815 4.1524 4.2775
H10 3.4574 2.1792 1.0949 2.1826 3.4436 3.9231 4.7420 5.4406 2.5037 2.5175 4.3516 5.0184 5.5500 4.8051 5.0264 5.7463 6.4315
H11 3.9534 3.4502 2.1847 1.0945 2.1847 3.4502 5.4797 6.2046 4.3517 2.5175 2.5175 4.3517 5.9566 5.9566 6.0948 6.0948 7.2843
H12 3.4574 3.9231 3.4436 2.1826 1.0949 2.1792 4.7420 5.4406 5.0184 4.3516 2.5175 2.5037 4.8051 5.5500 5.7463 5.0264 6.4315
H13 2.1811 3.4395 3.9235 3.4471 2.1784 1.0952 2.7656 3.4737 4.3468 5.0184 4.3517 2.5037 2.5090 3.7418 4.1524 3.0815 4.2775
H14 2.1667 3.4166 4.6027 4.8816 4.1040 2.7088 1.1041 2.1821 3.7418 5.5500 5.9566 4.8051 2.5090 1.7728 3.1051 2.5460 2.5220
H15 2.1667 2.7088 4.1040 4.8816 4.6027 3.4166 1.1041 2.1821 2.5090 4.8051 5.9566 5.5500 3.7418 1.7728 2.5460 3.1051 2.5220
H16 2.8205 3.2091 4.3846 5.0921 4.8571 3.8284 2.2052 1.1042 3.0815 5.0264 6.0948 5.7463 4.1524 3.1051 2.5460 1.7822 1.7898
H17 2.8205 3.8284 4.8571 5.0921 4.3846 3.2091 2.2052 1.1042 4.1524 5.7463 6.0948 5.0264 3.0815 2.5460 3.1051 1.7822 1.7898
H18 3.5152 4.3583 5.6616 6.2175 5.6616 4.3583 2.2066 1.1053 4.2775 6.4315 7.2843 6.4315 4.2775 2.5220 2.5220 1.7898 1.7898
Maximum atom distance is 7.2843Å 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 120.820 C1 C6 C5 120.820
C1 C7 C8 112.029 C2 C1 C6 118.526
C2 C1 C7 120.723 C2 C3 C4 120.176
C3 C4 C5 119.481 C4 C5 C6 120.176
C6 C1 C7 120.723
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.489 C1 C6 H13 119.489
C1 C7 H14 109.840 C1 C7 H15 109.840
C2 C3 H10 119.794 C3 C2 H9 119.690
C3 C4 H11 120.259 C4 C3 H10 120.029
C4 C5 H12 120.029 C5 C4 H11 120.259
C5 C6 H13 119.690 C6 C5 H12 119.794
C7 C8 H16 110.888 C7 C8 H17 110.888
C7 C8 H18 110.929 C8 C7 H14 109.093
C8 C7 H15 109.093 H14 C7 H15 106.801
H16 C8 H17 107.613 H16 C8 H18 108.198
H17 C8 H18 108.198

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