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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-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2355 0.4958 0.0000   0.0471 -0.2307 0.4958
C2 -0.2381 -0.2281 1.2103   1.2335 0.0088 -0.2281
C3 -0.2381 -1.6335 1.2139   1.2370 0.0095 -1.6335
C4 -0.2374 -2.3423 0.0000   0.0475 -0.2326 -2.3423
C5 -0.2381 -1.6335 -1.2139   -1.1418 -0.4760 -1.6335
C6 -0.2381 -0.2281 -1.2103   -1.1383 -0.4753 -0.2281
C7 -0.1931 2.0195 0.0000   0.0386 -0.1892 2.0195
C8 1.2531 2.5802 0.0000   -0.2506 1.2278 2.5802
H9 -0.2441 0.3126 2.1577   2.1630 0.1923 0.3126
H10 -0.2437 -2.1721 2.1612   2.1663 0.1934 -2.1721
H11 -0.2408 -3.4316 0.0000   0.0482 -0.2359 -3.4316
H12 -0.2437 -2.1721 -2.1612   -2.0688 -0.6710 -2.1721
H13 -0.2441 0.3126 -2.1577   -2.0653 -0.6707 0.3126
H14 -0.7263 2.4038 -0.8810   -0.7179 -0.8878 2.4038
H15 -0.7263 2.4038 0.8810   1.0085 -0.5354 2.4038
H16 1.8065 2.2427 0.8858   0.5066 1.9471 2.2427
H17 1.8065 2.2427 -0.8858   -1.2292 1.5928 2.2427
H18 1.2467 3.6786 0.0000   -0.2493 1.2215 3.6786
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.4103 2.4511 2.8382 2.4511 1.4103 1.5242 2.5613 2.1655 3.4335 3.9275 3.4335 2.1655 2.1581 2.1581 2.8294 2.8294 3.5110
C2 1.4103 1.4054 2.4361 2.8022 2.4207 2.5532 3.4022 1.0909 2.1641 3.4245 3.8918 3.4112 3.3969 2.6970 3.2234 3.8313 4.3511
C3 2.4511 1.4054 1.4057 2.4278 2.8022 3.8497 4.6317 2.1629 1.0897 2.1695 3.4178 3.8930 4.5746 4.0803 4.3946 4.8594 5.6478
C4 2.8382 2.4361 1.4057 1.4057 2.4361 4.3620 5.1432 3.4212 2.1679 1.0893 2.1679 3.4212 4.8519 4.8519 5.0974 5.0974 6.2012
C5 2.4511 2.8022 2.4278 1.4057 1.4054 3.8497 4.6317 3.8930 3.4178 2.1695 1.0897 2.1629 4.0803 4.5746 4.8594 4.3946 5.6478
C6 1.4103 2.4207 2.8022 2.4361 1.4054 2.5532 3.4022 3.4112 3.8918 3.4245 2.1641 1.0909 2.6970 3.3969 3.8313 3.2234 4.3511
C7 1.5242 2.5532 3.8497 4.3620 3.8497 2.5532 1.5511 2.7517 4.7162 5.4513 4.7162 2.7517 1.0992 1.0992 2.1983 2.1983 2.1968
C8 2.5613 3.4022 4.6317 5.1432 4.6317 3.4022 1.5511 3.4698 5.4310 6.1947 5.4310 3.4698 2.1738 2.1738 1.0976 1.0976 1.0985
H9 2.1655 1.0909 2.1629 3.4212 3.8930 3.4112 2.7517 3.4698 2.4847 4.3215 4.9827 4.3155 3.7201 2.4971 3.0900 4.1464 4.2671
H10 3.4335 2.1641 1.0897 2.1679 3.4178 3.8918 4.7162 5.4310 2.4847 2.5014 4.3224 4.9827 5.5160 4.7760 5.0319 5.7426 6.4127
H11 3.9275 3.4245 2.1695 1.0893 2.1695 3.4245 5.4513 6.1947 4.3215 2.5014 2.5014 4.3215 5.9215 5.9215 6.0970 6.0970 7.2642
H12 3.4335 3.8918 3.4178 2.1679 1.0897 2.1641 4.7162 5.4310 4.9827 4.3224 2.5014 2.4847 4.7760 5.5160 5.7426 5.0319 6.4127
H13 2.1655 3.4112 3.8930 3.4212 2.1629 1.0909 2.7517 3.4698 4.3155 4.9827 4.3215 2.4847 2.4971 3.7201 4.1464 3.0900 4.2671
H14 2.1581 3.3969 4.5746 4.8519 4.0803 2.6970 1.0992 2.1738 3.7201 5.5160 5.9215 4.7760 2.4971 1.7620 3.0923 2.5379 2.5088
H15 2.1581 2.6970 4.0803 4.8519 4.5746 3.3969 1.0992 2.1738 2.4971 4.7760 5.9215 5.5160 3.7201 1.7620 2.5379 3.0923 2.5088
H16 2.8294 3.2234 4.3946 5.0974 4.8594 3.8313 2.1983 1.0976 3.0900 5.0319 6.0970 5.7426 4.1464 3.0923 2.5379 1.7716 1.7777
H17 2.8294 3.8313 4.8594 5.0974 4.3946 3.2234 2.1983 1.0976 4.1464 5.7426 6.0970 5.0319 3.0900 2.5379 3.0923 1.7716 1.7777
H18 3.5110 4.3511 5.6478 6.2012 5.6478 4.3511 2.1968 1.0985 4.2671 6.4127 7.2642 6.4127 4.2671 2.5088 2.5088 1.7777 1.7777
Maximum atom distance is 7.2642Å 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 121.032 C1 C6 C5 121.032
C1 C7 C8 112.787 C2 C1 C6 118.228
C2 C1 C7 120.876 C2 C3 C4 120.134
C3 C4 C5 119.439 C4 C5 C6 120.134
C6 C1 C7 120.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.399 C1 C6 H13 119.399
C1 C7 H14 109.635 C1 C7 H15 109.635
C2 C3 H10 119.766 C3 C2 H9 119.568
C3 C4 H11 120.280 C4 C3 H10 120.100
C4 C5 H12 120.100 C5 C4 H11 120.280
C5 C6 H13 119.568 C6 C5 H12 119.766
C7 C8 H16 111.032 C7 C8 H17 111.032
C7 C8 H18 110.859 C8 C7 H14 109.020
C8 C7 H15 109.020 H14 C7 H15 106.549
H16 C8 H17 107.608 H16 C8 H18 108.087
H17 C8 H18 108.087

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