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Geometry for C6H12O2 (Hexanoic acid) 1A1 CS

1910171554
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) INChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N

PBEPBE/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 4.1478 -0.2117 0.0001   4.1472 0.2238 0.0001
C2 2.7855 0.5384 -0.0001   2.7871 -0.5302 -0.0002
C3 1.5695 -0.4395 0.0001   1.5683 0.4441 0.0002
C4 0.2048 0.3163 -0.0001   0.2057 -0.3157 -0.0001
C5 -1.0071 -0.6627 0.0001   -1.0090 0.6598 0.0002
C6 -2.3742 0.1071 -0.0000   -2.3739 -0.1140 -0.0000
O7 -3.4491 -0.8486 -0.0001   -3.4516 0.8385 0.0001
O8 -2.5759 1.3515 -0.0000   -2.5720 -1.3591 -0.0002
H9 4.9884 0.5075 -0.0001   4.9898 -0.4929 -0.0002
H10 4.2411 -0.8536 0.8961   4.2386 0.8658 0.8962
H11 4.2411 -0.8540 -0.8956   4.2386 0.8665 -0.8956
H12 2.7256 1.1946 -0.8931   2.7290 -1.1865 -0.8933
H13 2.7255 1.1950 0.8926   2.7290 -1.1872 0.8924
H14 1.6262 -1.0958 0.8935   1.6230 1.1004 0.8936
H15 1.6262 -1.0962 -0.8930   1.6230 1.1011 -0.8928
H16 0.1418 0.9727 -0.8924   0.1447 -0.9722 -0.8925
H17 0.1418 0.9732 0.8919   0.1446 -0.9729 0.8917
H18 -0.9716 -1.3223 0.8935   -0.9755 1.3194 0.8937
H19 -0.9716 -1.3227 -0.8930   -0.9755 1.3200 -0.8928
H20 -4.2720 -0.2095 -0.0001   -4.2726 0.1970 -0.0001
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 O8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5552 2.5883 3.9782 5.1746 6.5299 7.6236 6.9031 1.1062 1.1062 1.1062 2.1905 2.1905 2.8175 2.8175 4.2717 4.2717 5.3142 5.3142 8.4198
C2 1.5552 1.5604 2.5902 3.9783 5.1777 6.3871 5.4227 2.2031 2.2045 2.2045 1.1098 1.1098 2.1939 2.1939 2.8238 2.8238 4.2868 4.2868 7.0970
C3 2.5883 1.5604 1.5601 2.5863 3.9815 5.0353 4.5158 3.5475 2.8481 2.8481 2.1919 2.1919 1.1100 1.1100 2.1976 2.1976 2.8346 2.8347 5.8460
C4 3.9782 2.5902 1.5601 1.5580 2.5875 3.8352 2.9672 4.7874 4.2969 4.2969 2.8148 2.8148 2.1939 2.1939 1.1095 1.1095 2.2063 2.2063 4.5076
C5 5.1746 3.9783 2.5863 1.5580 1.5690 2.4491 2.5531 6.1086 5.3276 5.3276 4.2639 4.2639 2.8143 2.8143 2.1889 2.1889 1.1111 1.1111 3.2962
C6 6.5299 5.1777 3.9815 2.5875 1.5690 1.4383 1.2607 7.3735 6.7445 6.7446 5.2904 5.2904 4.2719 4.2719 2.8065 2.8064 2.1930 2.1930 1.9240
O7 7.6236 6.3871 5.0353 3.8352 2.4491 1.4383 2.3671 8.5458 7.7423 7.7422 6.5650 6.5651 5.1593 5.1593 4.1241 4.1242 2.6760 2.6759 1.0419
O8 6.9031 5.4227 4.5158 2.9672 2.5531 1.2607 2.3671 7.6112 7.2206 7.2207 5.3785 5.3783 4.9443 4.9444 2.8855 2.8852 3.2438 3.2439 2.3051
H9 1.1062 2.2031 3.5475 4.7874 6.1086 7.3735 8.5458 7.6112 1.7928 1.7928 2.5278 2.5278 3.8305 3.8305 4.9499 4.9499 6.2982 6.2983 9.2880
H10 1.1062 2.2045 2.8481 4.2969 5.3276 6.7445 7.7423 7.2206 1.7928 1.7918 3.1134 2.5483 2.6261 3.1776 4.8310 4.4879 5.2337 5.5312 8.5843
H11 1.1062 2.2045 2.8481 4.2969 5.3276 6.7446 7.7422 7.2207 1.7928 1.7918 2.5483 3.1134 3.1776 2.6261 4.4879 4.8310 5.5311 5.2338 8.5843
H12 2.1905 1.1098 2.1919 2.8148 4.2639 5.2904 6.5650 5.3785 2.5278 3.1134 2.5483 1.7856 3.1059 2.5410 2.5932 3.1482 4.8162 4.4728 7.1927
H13 2.1905 1.1098 2.1919 2.8148 4.2639 5.2904 6.5651 5.3783 2.5278 2.5483 3.1134 1.7856 2.5410 3.1059 3.1482 2.5933 4.4728 4.8163 7.1927
H14 2.8175 2.1939 1.1100 2.1939 2.8143 4.2719 5.1593 4.9443 3.8305 2.6261 3.1776 3.1059 2.5410 1.7865 3.1099 2.5464 2.6077 3.1610 6.0310
H15 2.8175 2.1939 1.1100 2.1939 2.8143 4.2719 5.1593 4.9444 3.8305 3.1776 2.6261 2.5410 3.1059 1.7865 2.5464 3.1099 3.1609 2.6077 6.0309
H16 4.2717 2.8238 2.1976 1.1095 2.1889 2.8065 4.1241 2.8855 4.9499 4.8310 4.4879 2.5932 3.1482 3.1099 2.5464 1.7843 3.1139 2.5513 4.6557
H17 4.2717 2.8238 2.1976 1.1095 2.1889 2.8064 4.1242 2.8852 4.9499 4.4879 4.8310 3.1482 2.5933 2.5464 3.1099 1.7843 2.5513 3.1139 4.6557
H18 5.3142 4.2868 2.8346 2.2063 1.1111 2.1930 2.6760 3.2438 6.2982 5.2337 5.5311 4.8162 4.4728 2.6077 3.1609 3.1139 2.5513 1.7865 3.5958
H19 5.3142 4.2868 2.8347 2.2063 1.1111 2.1930 2.6759 3.2439 6.2983 5.5312 5.2338 4.4728 4.8163 3.1610 2.6077 2.5513 3.1139 1.7865 3.5957
H20 8.4198 7.0970 5.8460 4.5076 3.2962 1.9240 1.0419 2.3051 9.2880 8.5843 8.5843 7.1927 7.1927 6.0310 6.0309 4.6557 4.6557 3.5958 3.5957
Maximum atom distance is 9.2880Å between atoms H9 and H20.
picture of Hexanoic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.357 C2 C3 C4 112.213
C3 C4 C5 112.086 C4 C5 C6 111.682
C5 C6 O7 108.976 C5 C6 O8 128.589
O7 C6 O8 122.435
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.426 C1 C2 H13 109.426
C2 C1 H9 110.614 C2 C1 H10 110.723
C2 C1 H11 110.723 C2 C3 H14 109.323
C2 C3 H15 109.323 C3 C2 H12 109.185
C3 C2 H13 109.185 C3 C4 H16 109.658
C3 C4 H17 109.658 C4 C3 H14 109.343
C4 C3 H15 109.343 C4 C5 H18 110.384
C4 C5 H19 110.385 C5 C4 H16 109.131
C5 C4 H17 109.131 C6 C5 H18 108.615
C6 C5 H19 108.615 C6 O7 H20 100.523
H9 C1 H10 108.258 H9 C1 H11 108.258
H10 C1 H11 108.171 H12 C2 H13 107.122
H14 C3 H15 107.165 H16 C4 H17 107.043
H18 C5 H19 107.019

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