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Geometry for CH3COC6H5 (acetophenone) 1A C1

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

BLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6819 2.2157 0.0000   1.8445 2.0824 0.0000
C2 0.2437 1.7001 0.0000   1.6198 0.5711 0.0000
C3 0.0000 0.2131 0.0000   0.2090 0.0416 0.0000
O4 -0.6964 2.4905 0.0000   2.5786 -0.1965 0.0000
C5 1.0443 -0.7316 0.0000   -0.9215 0.8812 0.0000
C6 -1.3321 -0.2470 0.0000   0.0180 -1.3547 0.0000
C7 0.7632 -2.1017 0.0000   -2.2103 0.3379 0.0000
C8 -1.6120 -1.6129 0.0000   -1.2669 -1.8960 0.0000
C9 -0.5642 -2.5448 0.0000   -2.3855 -1.0505 0.0000
H10 1.6616 3.3080 0.0000   2.9196 2.2758 0.0000
H11 2.2291 1.8614 0.8837   1.3901 2.5498 0.8837
H12 2.2291 1.8614 -0.8837   1.3901 2.5498 -0.8837
H13 2.0808 -0.4040 0.0000   -0.8027 1.9617 0.0000
H14 -2.1295 0.4918 0.0000   0.8983 -1.9924 0.0000
H15 1.5788 -2.8221 0.0000   -3.0761 0.9971 0.0000
H16 -2.6449 -1.9557 0.0000   -1.4013 -2.9760 0.0000
H17 -0.7821 -3.6111 0.0000   -3.3887 -1.4725 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5278 2.6152 2.3941 3.0155 3.8922 4.4141 5.0505 5.2638 1.0924 1.0981 1.0981 2.6499 4.1832 5.0389 6.0102 6.3264
C2 1.5278 1.5069 1.2282 2.5601 2.5049 3.8372 3.7973 4.3211 2.1437 2.1791 2.1791 2.7932 2.6631 4.7152 4.6593 5.4094
C3 2.6152 1.5069 2.3815 1.4082 1.4093 2.4374 2.4357 2.8150 3.5127 2.9097 2.9097 2.1703 2.1477 3.4213 3.4204 3.9033
O4 2.3941 1.2282 2.3815 3.6622 2.8103 4.8186 4.2043 5.0370 2.4957 3.1201 3.1201 4.0113 2.4594 5.7793 4.8544 6.1022
C5 3.0155 2.5601 1.4082 3.6622 2.4253 1.3987 2.7987 2.4238 4.0865 2.9847 2.9847 1.0870 3.4014 2.1577 3.8870 3.4099
C6 3.8922 2.5049 1.4093 2.8103 2.4253 2.7982 1.3943 2.4227 4.6475 4.2318 4.2318 3.4164 1.0871 3.8864 2.1548 3.4088
C7 4.4141 3.8372 2.4374 4.8186 1.3987 2.7982 2.4250 1.3993 5.4838 4.3170 4.3170 2.1490 3.8851 1.0882 3.4112 2.1601
C8 5.0505 3.7973 2.4357 4.2043 2.7987 1.3943 2.4250 1.4023 5.9102 5.2541 5.2541 3.8856 2.1673 3.4123 1.0883 2.1637
C9 5.2638 4.3211 2.8150 5.0370 2.4238 2.4227 1.3993 1.4023 6.2617 5.2913 5.2913 3.4027 3.4163 2.1608 2.1625 1.0883
H10 1.0924 2.1437 3.5127 2.4957 4.0865 4.6475 5.4838 5.9102 6.2617 1.7876 1.7876 3.7356 4.7226 6.1306 6.8009 7.3379
H11 1.0981 2.1791 2.9097 3.1201 2.9847 4.2318 4.3170 5.2541 5.2913 1.7876 1.7675 2.4362 4.6534 4.8103 6.2536 6.3084
H12 1.0981 2.1791 2.9097 3.1201 2.9847 4.2318 4.3170 5.2541 5.2913 1.7876 1.7675 2.4362 4.6534 4.8103 6.2536 6.3084
H13 2.6499 2.7932 2.1703 4.0113 1.0870 3.4164 2.1490 3.8856 3.4027 3.7356 2.4362 2.4362 4.3045 2.4696 4.9739 4.2990
H14 4.1832 2.6631 2.1477 2.4594 3.4014 1.0871 3.8851 2.1673 3.4163 4.7226 4.6534 4.6534 4.3045 4.9733 2.5012 4.3185
H15 5.0389 4.7152 3.4213 5.7793 2.1577 3.8864 1.0882 3.4123 2.1608 6.1306 4.8103 4.8103 2.4696 4.9733 4.3116 2.4892
H16 6.0102 4.6593 3.4204 4.8544 3.8870 2.1548 3.4112 1.0883 2.1625 6.8009 6.2536 6.2536 4.9739 2.5012 4.3116 2.4920
H17 6.3264 5.4094 3.9033 6.1022 3.4099 3.4088 2.1601 2.1637 1.0883 7.3379 6.3084 6.3084 4.2990 4.3185 2.4892 2.4920
Maximum atom distance is 7.3379Å 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 119.030 C1 C2 O4 120.223
C2 C3 C5 122.827 C2 C3 C6 118.362
C3 C2 O4 120.746 C3 C5 C7 120.540
C3 C6 C8 120.638 C5 C3 C6 118.811
C5 C7 C9 120.053 C6 C8 C9 120.066
C7 C9 C8 119.893
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H10 108.656 C2 C1 H11 111.110
C2 C1 H12 111.110 C3 C5 H13 120.326
C3 C6 H14 118.132 C5 C7 H15 119.857
C6 C8 H16 119.945 C7 C5 H13 119.134
C7 C9 H17 120.009 C8 C6 H14 121.230
C8 C9 H17 120.098 C9 C7 H15 120.091
C9 C8 H16 119.989 H10 C1 H11 109.382
H10 C1 H12 109.382 H11 C1 H12 107.174

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