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Geometry for CH3COC6H5 (acetophenone) 1A' CS

1910171554
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 INChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7369 2.1342 0.0000   1.6533 2.1996 0.0000
C2 0.2978 1.6762 0.0000   1.5552 0.6925 0.0000
C3 0.0000 0.2066 0.0000   0.2006 0.0497 0.0000
O4 -0.5859 2.4722 0.0000   2.5405 0.0265 0.0000
C5 0.9992 -0.7527 0.0000   -0.9711 0.7886 0.0000
C6 -1.3278 -0.2004 0.0000   0.1251 -1.3370 0.0000
C7 0.6805 -2.0974 0.0000   -2.1995 0.1556 0.0000
C8 -1.6471 -1.5400 0.0000   -1.0982 -1.9693 0.0000
C9 -0.6416 -2.4909 0.0000   -2.2632 -1.2223 0.0000
H10 1.7548 3.2124 0.0000   2.6955 2.4765 0.0000
H11 2.2560 1.7637 0.8757   1.1688 2.6143 0.8757
H12 2.2560 1.7637 -0.8757   1.1688 2.6143 -0.8757
H13 2.0310 -0.4641 0.0000   -0.9393 1.8595 0.0000
H14 -2.0957 0.5457 0.0000   1.0341 -1.9027 0.0000
H15 1.4621 -2.8320 0.0000   -3.1007 0.7373 0.0000
H16 -2.6753 -1.8454 0.0000   -1.1472 -3.0409 0.0000
H17 -0.8900 -3.5348 0.0000   -3.2166 -1.7147 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5102 2.5947 2.3473 2.9797 3.8526 4.3614 4.9951 5.2008 1.0783 1.0833 1.0833 2.6148 4.1487 4.9738 5.9418 6.2481
C2 1.5102 1.4994 1.1893 2.5281 2.4827 3.7929 3.7585 4.2716 2.1172 2.1469 2.1469 2.7540 2.6470 4.6561 4.6088 5.3447
C3 2.5947 1.4994 2.3401 1.3852 1.3887 2.4024 2.4007 2.7728 3.4805 2.8777 2.8777 2.1388 2.1229 3.3721 3.3717 3.8459
O4 2.3473 1.1893 2.3401 3.5934 2.7736 4.7418 4.1501 4.9634 2.4549 3.0570 3.0570 3.9331 2.4476 5.6858 4.7966 6.0147
C5 2.9797 2.5281 1.3852 3.5934 2.3916 1.3819 2.7609 2.3903 4.0364 2.9460 2.9460 1.0714 3.3562 2.1302 3.8335 3.3629
C6 3.8526 2.4827 1.3887 2.7736 2.3916 2.7626 1.3772 2.3911 4.5988 4.1795 4.1795 3.3691 1.0706 3.8352 2.1265 3.3631
C7 4.3614 3.7929 2.4024 4.7418 1.3819 2.7626 2.3934 1.3794 5.4173 4.2612 4.2612 2.1193 3.8331 1.0726 3.3653 2.1290
C8 4.9951 3.7585 2.4007 4.1501 2.7609 1.3772 2.3934 1.3839 5.8445 5.1880 5.1880 3.8322 2.1334 3.3669 1.0727 2.1336
C9 5.2008 4.2716 2.7728 4.9634 2.3903 2.3911 1.3794 1.3839 6.1862 5.2216 5.2216 3.3542 3.3668 2.1311 2.1337 1.0731
H10 1.0783 2.1172 3.4805 2.4549 4.0364 4.5988 5.4173 5.8445 6.1862 1.7654 1.7654 3.6868 4.6837 6.0514 6.7236 7.2470
H11 1.0833 2.1469 2.8777 3.0570 2.9460 4.1795 4.2612 5.1880 5.2216 1.7654 1.7513 2.4043 4.6030 4.7453 6.1734 6.2241
H12 1.0833 2.1469 2.8777 3.0570 2.9460 4.1795 4.2612 5.1880 5.2216 1.7654 1.7513 2.4043 4.6030 4.7453 6.1734 6.2241
H13 2.6148 2.7540 2.1388 3.9331 1.0714 3.3691 2.1193 3.8322 3.3542 3.6868 2.4043 2.4043 4.2484 2.4353 4.9048 4.2381
H14 4.1487 2.6470 2.1229 2.4476 3.3562 1.0706 3.8331 2.1334 3.3668 4.6837 4.6030 4.6030 4.2484 4.9057 2.4604 4.2549
H15 4.9738 4.6561 3.3721 5.6858 2.1302 3.8352 1.0726 3.3669 2.1311 6.0514 4.7453 4.7453 2.4353 4.9057 4.2534 2.4548
H16 5.9418 4.6088 3.3717 4.7966 3.8335 2.1265 3.3653 1.0727 2.1337 6.7236 6.1734 6.1734 4.9048 2.4604 4.2534 2.4579
H17 6.2481 5.3447 3.8459 6.0147 3.3629 3.3631 2.1290 2.1336 1.0731 7.2470 6.2241 6.2241 4.2381 4.2549 2.4548 2.4579
Maximum atom distance is 7.2470Å between atoms H10 and H17.
picture of acetophenone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 119.109 C1 C2 O4 120.336
C2 C3 C5 122.379 C2 C3 C6 118.498
C3 C2 O4 120.555 C3 C5 C7 120.502
C3 C6 C8 120.448 C5 C3 C6 119.123
C5 C7 C9 119.907 C6 C8 C9 119.996
C7 C9 C8 120.024
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H10 108.603 C2 C1 H11 110.667
C2 C1 H12 110.667 C3 C5 H13 120.535
C3 C6 H14 118.784 C5 C7 H15 119.894
C6 C8 H16 119.949 C7 C5 H13 118.963
C7 C9 H17 119.959 C8 C6 H14 120.767
C8 C9 H17 120.017 C9 C7 H15 120.199
C9 C8 H16 120.056 H10 C1 H11 109.509
H10 C1 H12 109.509 H11 C1 H12 107.873

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