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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

BLYP/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 4.1173 -0.2211 0.0001   4.1167 0.2322 0.0001
C2 2.7664 0.5241 -0.0001   2.7678 -0.5167 -0.0001
C3 1.5441 -0.4208 0.0001   1.5430 0.4250 0.0001
C4 0.1926 0.3258 -0.0001   0.1935 -0.3253 -0.0001
C5 -1.0170 -0.6271 0.0000   -1.0187 0.6244 0.0001
C6 -2.3602 0.0920 -0.0001   -2.3599 -0.0983 -0.0001
O7 -3.4019 -0.8091 0.0001   -3.4040 0.7999 0.0002
O8 -2.5386 1.2953 -0.0001   -2.5351 -1.3021 -0.0002
H9 4.9623 0.4828 0.0000   4.9636 -0.4695 -0.0001
H10 4.2185 -0.8636 0.8885   4.2162 0.8749 0.8885
H11 4.2186 -0.8640 -0.8879   4.2163 0.8754 -0.8879
H12 2.7120 1.1852 -0.8815   2.7151 -1.1779 -0.8816
H13 2.7119 1.1856 0.8810   2.7151 -1.1784 0.8809
H14 1.5984 -1.0831 0.8824   1.5955 1.0873 0.8825
H15 1.5985 -1.0835 -0.8819   1.5956 1.0878 -0.8819
H16 0.1300 0.9869 -0.8786   0.1326 -0.9865 -0.8787
H17 0.1299 0.9873 0.8781   0.1326 -0.9870 0.8780
H18 -0.9988 -1.2960 0.8766   -1.0023 1.2932 0.8767
H19 -0.9988 -1.2963 -0.8762   -1.0023 1.2937 -0.8761
H20 -4.2185 -0.2677 0.0001   -4.2192 0.2564 0.0002
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 1.5429 2.5809 3.9626 5.1503 6.4850 7.5421 6.8264 1.0999 1.1010 1.1010 2.1749 2.1749 2.8046 2.8046 4.2579 4.2580 5.3007 5.3008 8.3359
C2 1.5429 1.5449 2.5813 3.9546 5.1447 6.3107 5.3607 2.1964 2.1964 2.1964 1.1031 1.1031 2.1739 2.1739 2.8172 2.8172 4.2729 4.2729 7.0296
C3 2.5809 1.5449 1.5441 2.5694 3.9379 4.9612 4.4287 3.5356 2.8527 2.8527 2.1726 2.1726 1.1045 1.1045 2.1803 2.1803 2.8285 2.8286 5.7647
C4 3.9626 2.5813 1.5441 1.5399 2.5635 3.7694 2.8982 4.7723 4.2910 4.2910 2.8040 2.8040 2.1772 2.1772 1.1012 1.1012 2.1951 2.1951 4.4509
C5 5.1503 3.9546 2.5694 1.5399 1.5236 2.3918 2.4517 6.0815 5.3156 5.3156 4.2387 4.2387 2.7977 2.7977 2.1663 2.1663 1.1027 1.1027 3.2216
C6 6.4850 5.1447 3.9379 2.5635 1.5236 1.3773 1.2165 7.3329 6.7069 6.7069 5.2629 5.2629 4.2226 4.2226 2.7881 2.7881 2.1327 2.1327 1.8928
O7 7.5421 6.3107 4.9612 3.7694 2.3918 1.3773 2.2745 8.4634 7.6722 7.6722 6.4910 6.4910 5.0849 5.0850 4.0585 4.0585 2.6038 2.6039 0.9798
O8 6.8264 5.3607 4.4287 2.8982 2.4517 1.2165 2.2745 7.5448 7.1490 7.1491 5.3251 5.3250 4.8529 4.8530 2.8263 2.8261 3.1391 3.1393 2.2945
H9 1.0999 2.1964 3.5356 4.7723 6.0815 7.3329 8.4634 7.5448 1.7764 1.7764 2.5169 2.5169 3.8140 3.8140 4.9374 4.9374 6.2823 6.2824 9.2115
H10 1.1010 2.1964 2.8527 4.2910 5.3156 6.7069 7.6722 7.1490 1.7764 1.7764 3.0984 2.5435 2.6293 3.1697 4.8232 4.4880 5.2352 5.5246 8.5046
H11 1.1010 2.1964 2.8527 4.2910 5.3156 6.7069 7.6722 7.1491 1.7764 1.7764 2.5435 3.0984 3.1697 2.6293 4.4880 4.8232 5.5246 5.2353 8.5046
H12 2.1749 1.1031 2.1726 2.8040 4.2387 5.2629 6.4910 5.3251 2.5169 3.0984 2.5435 1.7624 3.0816 2.5272 2.5896 3.1308 4.7976 4.4640 7.1358
H13 2.1749 1.1031 2.1726 2.8040 4.2387 5.2629 6.4910 5.3250 2.5169 2.5435 3.0984 1.7624 2.5272 3.0816 3.1308 2.5896 4.4640 4.7976 7.1357
H14 2.8046 2.1739 1.1045 2.1772 2.7977 4.2226 5.0849 4.8529 3.8140 2.6293 3.1697 3.0816 2.5272 1.7643 3.0891 2.5383 2.6060 3.1438 5.9397
H15 2.8046 2.1739 1.1045 2.1772 2.7977 4.2226 5.0850 4.8530 3.8140 3.1697 2.6293 2.5272 3.0816 1.7643 2.5383 3.0891 3.1438 2.6060 5.9398
H16 4.2579 2.8172 2.1803 1.1012 2.1663 2.7881 4.0585 2.8263 4.9374 4.8232 4.4880 2.5896 3.1308 3.0891 2.5383 1.7567 3.0929 2.5470 4.6104
H17 4.2580 2.8172 2.1803 1.1012 2.1663 2.7881 4.0585 2.8261 4.9374 4.4880 4.8232 3.1308 2.5896 2.5383 3.0891 1.7567 2.5470 3.0929 4.6102
H18 5.3007 4.2729 2.8285 2.1951 1.1027 2.1327 2.6038 3.1391 6.2823 5.2352 5.5246 4.7976 4.4640 2.6060 3.1438 3.0929 2.5470 1.7527 3.4917
H19 5.3008 4.2729 2.8286 2.1951 1.1027 2.1327 2.6039 3.1393 6.2824 5.5246 5.2353 4.4640 4.7976 3.1438 2.6060 2.5470 3.0929 1.7527 3.4918
H20 8.3359 7.0296 5.7647 4.4509 3.2216 1.8928 0.9798 2.2945 9.2115 8.5046 8.5046 7.1358 7.1357 5.9397 5.9398 4.6104 4.6102 3.4917 3.4918
Maximum atom distance is 9.2115Å 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 113.409 C2 C3 C4 113.372
C3 C4 C5 112.849 C4 C5 C6 113.605
C5 C6 O7 110.978 C5 C6 O8 126.596
O7 C6 O8 122.426
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.438 C1 C2 H13 109.438
C2 C1 H9 111.320 C2 C1 H10 111.253
C2 C1 H11 111.253 C2 C3 H14 109.143
C2 C3 H15 109.143 C3 C2 H12 109.127
C3 C2 H13 109.127 C3 C4 H16 109.888
C3 C4 H17 109.889 C4 C3 H14 109.456
C4 C3 H15 109.456 C4 C5 H18 111.252
C4 C5 H19 111.253 C5 C4 H16 109.080
C5 C4 H17 109.080 C6 C5 H18 107.513
C6 C5 H19 107.513 C6 O7 H20 105.598
H9 C1 H10 107.635 H9 C1 H11 107.635
H10 C1 H11 107.556 H12 C2 H13 106.038
H14 C3 H15 106.007 H16 C4 H17 105.807
H18 C5 H19 105.264

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