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Geometry for C6H12O6 (Inositol) 1A1G D3D

1910171554
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- INChIKey=CDAISMWEOUEBRE-CDRYSYESSA-N

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2685 0.7324 0.2433   0.7324 -1.2685 0.2433
C2 0.0000 -1.4647 0.2433   -1.4647 -0.0000 0.2433
C3 1.2685 0.7324 0.2433   0.7324 1.2685 0.2433
C4 0.0000 1.4647 -0.2433   1.4647 0.0000 -0.2433
C5 -1.2685 -0.7324 -0.2433   -0.7324 -1.2685 -0.2433
C6 1.2685 -0.7324 -0.2433   -0.7324 1.2685 -0.2433
O7 -2.4545 1.4171 -0.0874   1.4171 -2.4545 -0.0874
O8 0.0000 -2.8342 -0.0874   -2.8342 0.0000 -0.0874
O9 2.4545 1.4171 -0.0874   1.4171 2.4545 -0.0874
O10 0.0000 2.8342 0.0874   2.8342 -0.0000 0.0874
O11 -2.4545 -1.4171 0.0874   -1.4171 -2.4545 0.0874
O12 2.4545 -1.4171 0.0874   -1.4171 2.4545 0.0874
H13 -1.2584 0.7265 1.3454   0.7265 -1.2584 1.3454
H14 0.0000 -1.4531 1.3454   -1.4531 -0.0000 1.3454
H15 1.2584 0.7265 1.3454   0.7265 1.2584 1.3454
H16 0.0000 1.4531 -1.3454   1.4531 0.0000 -1.3454
H17 -1.2584 -0.7265 -1.3454   -0.7265 -1.2584 -1.3454
H18 1.2584 -0.7265 -1.3454   -0.7265 1.2584 -1.3454
H19 -2.5278 1.4595 -1.0474   1.4595 -2.5278 -1.0474
H20 0.0000 -2.9189 -1.0474   -2.9189 0.0000 -1.0474
H21 2.5278 1.4595 -1.0474   1.4595 2.5278 -1.0473
H22 0.0000 2.9189 1.0474   2.9189 -0.0000 1.0474
H23 -2.5278 -1.4595 1.0474   -1.4595 -2.5278 1.0473
H24 2.5278 -1.4595 1.0474   -1.4595 2.5278 1.0474
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 O8 O9 O10 O11 O12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24
C1 2.5370 2.5370 1.5435 1.5435 2.9696 1.4089 3.7999 3.7999 2.4599 2.4599 4.3018 1.1021 2.7568 2.7568 2.1570 2.1570 3.3223 1.9444 4.0751 4.0751 2.6526 2.6526 4.4567
C2 2.5370 2.5370 2.9696 1.5435 1.5435 3.7999 1.4089 3.7999 4.3018 2.4599 2.4599 2.7568 1.1021 2.7568 3.3223 2.1570 2.1570 4.0751 1.9444 4.0751 4.4567 2.6526 2.6526
C3 2.5370 2.5370 1.5435 2.9696 1.5435 3.7999 3.7999 1.4089 2.4599 4.3018 2.4599 2.7568 2.7568 1.1021 2.1570 3.3223 2.1570 4.0751 4.0751 1.9444 2.6526 4.4567 2.6526
C4 1.5435 2.9696 1.5435 2.5370 2.5370 2.4599 4.3018 2.4599 1.4089 3.7999 3.7999 2.1570 3.3223 2.1570 1.1021 2.7568 2.7568 2.6526 4.4567 2.6526 1.9444 4.0751 4.0751
C5 1.5435 1.5435 2.9696 2.5370 2.5370 2.4599 2.4599 4.3018 3.7999 1.4089 3.7999 2.1570 2.1570 3.3223 2.7568 1.1021 2.7568 2.6526 2.6526 4.4567 4.0751 1.9444 4.0751
C6 2.9696 1.5435 1.5435 2.5370 2.5370 4.3018 2.4599 2.4599 3.7999 3.7999 1.4089 3.3223 2.1570 2.1570 2.7568 2.7568 1.1021 4.4567 2.6526 2.6526 4.0751 4.0751 1.9444
O7 1.4089 3.7999 3.7999 2.4599 2.4599 4.3018 4.9090 4.9090 2.8396 2.8396 5.6711 1.9901 4.0393 4.0393 2.7583 2.7583 4.4680 0.9636 5.0741 5.0741 3.0932 3.0932 5.8640
O8 3.7999 1.4089 3.7999 4.3018 2.4599 2.4599 4.9090 4.9090 5.6711 2.8396 2.8396 4.0392 1.9901 4.0392 4.4680 2.7583 2.7583 5.0741 0.9636 5.0741 5.8640 3.0932 3.0932
O9 3.7999 3.7999 1.4089 2.4599 4.3018 2.4599 4.9090 4.9090 2.8396 5.6711 2.8396 4.0393 4.0393 1.9901 2.7583 4.4680 2.7583 5.0741 5.0741 0.9636 3.0932 5.8640 3.0932
O10 2.4599 4.3018 2.4599 1.4089 3.7999 3.7999 2.8396 5.6711 2.8396 4.9090 4.9090 2.7583 4.4680 2.7583 1.9901 4.0392 4.0392 3.0932 5.8640 3.0932 0.9636 5.0741 5.0741
O11 2.4599 2.4599 4.3018 3.7999 1.4089 3.7999 2.8396 2.8396 5.6711 4.9090 4.9090 2.7583 2.7583 4.4680 4.0393 1.9901 4.0393 3.0932 3.0932 5.8640 5.0741 0.9636 5.0741
O12 4.3018 2.4599 2.4599 3.7999 3.7999 1.4089 5.6711 2.8396 2.8396 4.9090 4.9090 4.4680 2.7583 2.7583 4.0393 4.0393 1.9901 5.8640 3.0932 3.0932 5.0741 5.0741 0.9636
H13 1.1021 2.7568 2.7568 2.1570 2.1570 3.3223 1.9901 4.0392 4.0393 2.7583 2.7583 4.4680 2.5168 2.5168 3.0581 3.0581 3.9606 2.8061 4.5385 4.5385 2.5454 2.5454 4.3821
H14 2.7568 1.1021 2.7568 3.3223 2.1570 2.1570 4.0393 1.9901 4.0393 4.4680 2.7583 2.7583 2.5168 2.5168 3.9606 3.0581 3.0581 4.5385 2.8061 4.5385 4.3821 2.5454 2.5454
H15 2.7568 2.7568 1.1021 2.1570 3.3223 2.1570 4.0393 4.0392 1.9901 2.7583 4.4680 2.7583 2.5168 2.5168 3.0581 3.9606 3.0581 4.5385 4.5385 2.8061 2.5454 4.3821 2.5454
H16 2.1570 3.3223 2.1570 1.1021 2.7568 2.7568 2.7583 4.4680 2.7583 1.9901 4.0393 4.0393 3.0581 3.9606 3.0581 2.5168 2.5168 2.5454 4.3821 2.5454 2.8061 4.5385 4.5385
H17 2.1570 2.1570 3.3223 2.7568 1.1021 2.7568 2.7583 2.7583 4.4680 4.0392 1.9901 4.0393 3.0581 3.0581 3.9606 2.5168 2.5168 2.5454 2.5454 4.3821 4.5385 2.8061 4.5385
H18 3.3223 2.1570 2.1570 2.7568 2.7568 1.1021 4.4680 2.7583 2.7583 4.0392 4.0393 1.9901 3.9606 3.0581 3.0581 2.5168 2.5168 4.3821 2.5454 2.5454 4.5385 4.5385 2.8061
H19 1.9444 4.0751 4.0751 2.6526 2.6526 4.4567 0.9636 5.0741 5.0741 3.0932 3.0932 5.8640 2.8061 4.5385 4.5385 2.5454 2.5454 4.3821 5.0557 5.0557 3.5927 3.5927 6.2022
H20 4.0751 1.9444 4.0751 4.4567 2.6526 2.6526 5.0741 0.9636 5.0741 5.8640 3.0932 3.0932 4.5385 2.8061 4.5385 4.3821 2.5454 2.5454 5.0557 5.0557 6.2022 3.5927 3.5927
H21 4.0751 4.0751 1.9444 2.6526 4.4567 2.6526 5.0741 5.0741 0.9636 3.0932 5.8640 3.0932 4.5385 4.5385 2.8061 2.5454 4.3821 2.5454 5.0557 5.0557 3.5927 6.2022 3.5927
H22 2.6526 4.4567 2.6526 1.9444 4.0751 4.0751 3.0932 5.8640 3.0932 0.9636 5.0741 5.0741 2.5454 4.3821 2.5454 2.8061 4.5385 4.5385 3.5927 6.2022 3.5927 5.0557 5.0557
H23 2.6526 2.6526 4.4567 4.0751 1.9444 4.0751 3.0932 3.0932 5.8640 5.0741 0.9636 5.0741 2.5454 2.5454 4.3821 4.5385 2.8061 4.5385 3.5927 3.5927 6.2022 5.0557 5.0557
H24 4.4567 2.6526 2.6526 4.0751 4.0751 1.9444 5.8640 3.0932 3.0932 5.0741 5.0741 0.9636 4.3821 2.5454 2.5454 4.5385 4.5385 2.8061 6.2022 3.5927 3.5927 5.0557 5.0557
Maximum atom distance is 6.2022Å between atoms H19 and H24.
picture of Inositol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C3 110.809 C1 C4 O10 112.834
C1 C5 C2 110.809 C1 C5 O11 112.834
C2 C5 O11 112.834 C2 C6 C3 110.809
C2 C6 O12 112.834 C3 C4 O10 112.834
C3 C6 O12 112.834 C4 C1 C5 110.809
C4 C1 O7 112.834 C4 C3 C6 110.809
C4 C3 O9 112.834 C5 C1 O7 112.834
C5 C2 C6 110.809 C5 C2 O8 112.834
C6 C2 O8 112.834 C6 C3 O9 112.834
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H16 107.846 C1 C5 H17 107.846
C1 O7 H19 109.177 C2 C5 H17 107.846
C2 C6 H18 107.846 C2 O8 H20 109.177
C3 C4 H16 107.846 C3 C6 H18 107.846
C3 O9 H21 109.177 C4 C1 H13 107.846
C4 C3 H15 107.846 C4 O10 H22 109.177
C5 C1 H13 107.846 C5 C2 H14 107.846
C5 O11 H23 109.177 C6 C2 H14 107.846
C6 C3 H15 107.846 C6 O12 H24 109.177
O7 C1 H13 104.217 O8 C2 H14 104.217
O9 C3 H15 104.217 O10 C4 H16 104.217
O11 C5 H17 104.217 O12 C6 H18 104.217

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