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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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.
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.