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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
HF/Def2TZVPP
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2564 |
0.7254 |
0.2462 |
|
1.0918 |
-0.9552 |
-0.2462 |
| C2 |
0.0000 |
-1.4507 |
0.2462 |
|
0.2813 |
1.4232 |
-0.2462 |
| C3 |
1.2564 |
0.7254 |
0.2462 |
|
-1.3732 |
-0.4679 |
-0.2462 |
| C4 |
0.0000 |
1.4507 |
-0.2462 |
|
-0.2813 |
-1.4232 |
0.2462 |
| C5 |
-1.2564 |
-0.7254 |
-0.2462 |
|
1.3732 |
0.4679 |
0.2462 |
| C6 |
1.2564 |
-0.7254 |
-0.2462 |
|
-1.0918 |
0.9552 |
0.2462 |
| O7 |
-2.4312 |
1.4037 |
-0.0847 |
|
2.1128 |
-1.8485 |
0.0847 |
| O8 |
0.0000 |
-2.8073 |
-0.0847 |
|
0.5444 |
2.7540 |
0.0847 |
| O9 |
2.4312 |
1.4037 |
-0.0847 |
|
-2.6573 |
-0.9055 |
0.0847 |
| O10 |
0.0000 |
2.8073 |
0.0847 |
|
-0.5444 |
-2.7540 |
-0.0847 |
| O11 |
-2.4312 |
-1.4037 |
0.0847 |
|
2.6573 |
0.9055 |
-0.0847 |
| O12 |
2.4312 |
-1.4037 |
0.0847 |
|
-2.1128 |
1.8485 |
-0.0847 |
| H13 |
-1.2457 |
0.7192 |
1.3338 |
|
1.0826 |
-0.9472 |
-1.3338 |
| H14 |
0.0000 |
-1.4385 |
1.3338 |
|
0.2790 |
1.4112 |
-1.3338 |
| H15 |
1.2457 |
0.7192 |
1.3338 |
|
-1.3616 |
-0.4640 |
-1.3338 |
| H16 |
0.0000 |
1.4385 |
-1.3338 |
|
-0.2790 |
-1.4112 |
1.3338 |
| H17 |
-1.2457 |
-0.7192 |
-1.3338 |
|
1.3616 |
0.4640 |
1.3338 |
| H18 |
1.2457 |
-0.7192 |
-1.3338 |
|
-1.0826 |
0.9472 |
1.3338 |
| H19 |
-2.5317 |
1.4617 |
-1.0187 |
|
2.2002 |
-1.9249 |
1.0187 |
| H20 |
0.0000 |
-2.9234 |
-1.0187 |
|
0.5669 |
2.8679 |
1.0187 |
| H21 |
2.5317 |
1.4617 |
-1.0187 |
|
-2.7671 |
-0.9430 |
1.0187 |
| H22 |
0.0000 |
2.9234 |
1.0187 |
|
-0.5669 |
-2.8679 |
-1.0187 |
| H23 |
-2.5317 |
-1.4617 |
1.0187 |
|
2.7671 |
0.9430 |
-1.0187 |
| H24 |
2.5317 |
-1.4617 |
1.0187 |
|
-2.2002 |
1.9249 |
-1.0187 |
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 |
| 2.5127 |
2.5127 |
1.5320 |
1.5320 |
2.9429 |
1.3964 |
3.7640 |
3.7640 |
2.4370 |
2.4370 |
4.2611 |
1.0877 |
2.7283 |
2.7283 |
2.1408 |
2.1408 |
3.2930 |
1.9413 |
4.0610 |
4.0610 |
2.6470 |
2.6470 |
4.4418 |
| C2 |
2.5127 |
| 2.5127 |
2.9429 |
1.5320 |
1.5320 |
3.7640 |
1.3964 |
3.7640 |
4.2611 |
2.4370 |
2.4370 |
2.7283 |
1.0877 |
2.7283 |
3.2930 |
2.1408 |
2.1408 |
4.0610 |
1.9413 |
4.0610 |
4.4418 |
2.6470 |
2.6470 |
| C3 |
2.5127 |
2.5127 |
|
1.5320 |
2.9429 |
1.5320 |
3.7640 |
3.7640 |
1.3964 |
2.4370 |
4.2611 |
2.4370 |
2.7283 |
2.7283 |
1.0877 |
2.1408 |
3.2930 |
2.1408 |
4.0610 |
4.0610 |
1.9413 |
2.6470 |
4.4418 |
2.6470 |
| C4 |
1.5320 |
2.9429 |
1.5320 |
| 2.5127 |
2.5127 |
2.4370 |
4.2611 |
2.4370 |
1.3964 |
3.7640 |
3.7640 |
2.1408 |
3.2930 |
2.1408 |
1.0877 |
2.7283 |
2.7283 |
2.6470 |
4.4418 |
2.6470 |
1.9413 |
4.0610 |
4.0610 |
| C5 |
1.5320 |
1.5320 |
2.9429 |
2.5127 |
| 2.5127 |
2.4370 |
2.4370 |
4.2611 |
3.7640 |
1.3964 |
3.7640 |
2.1408 |
2.1408 |
3.2930 |
2.7283 |
1.0877 |
2.7283 |
2.6470 |
2.6470 |
4.4418 |
4.0610 |
1.9413 |
4.0610 |
| C6 |
2.9429 |
1.5320 |
1.5320 |
2.5127 |
2.5127 |
| 4.2611 |
2.4370 |
2.4370 |
3.7640 |
3.7640 |
1.3964 |
3.2930 |
2.1408 |
2.1408 |
2.7283 |
2.7283 |
1.0877 |
4.4418 |
2.6470 |
2.6470 |
4.0610 |
4.0610 |
1.9413 |
| O7 |
1.3964 |
3.7640 |
3.7640 |
2.4370 |
2.4370 |
4.2611 |
| 4.8624 |
4.8624 |
2.8124 |
2.8124 |
5.6172 |
1.9713 |
4.0001 |
4.0001 |
2.7335 |
2.7335 |
4.4257 |
0.9411 |
5.0504 |
5.0504 |
3.0721 |
3.0721 |
5.8360 |
| O8 |
3.7640 |
1.3964 |
3.7640 |
4.2611 |
2.4370 |
2.4370 |
4.8624 |
| 4.8624 |
5.6172 |
2.8124 |
2.8124 |
4.0001 |
1.9713 |
4.0001 |
4.4257 |
2.7335 |
2.7335 |
5.0504 |
0.9411 |
5.0504 |
5.8360 |
3.0721 |
3.0721 |
| O9 |
3.7640 |
3.7640 |
1.3964 |
2.4370 |
4.2611 |
2.4370 |
4.8624 |
4.8624 |
| 2.8124 |
5.6172 |
2.8124 |
4.0001 |
4.0001 |
1.9713 |
2.7335 |
4.4257 |
2.7335 |
5.0504 |
5.0504 |
0.9411 |
3.0721 |
5.8360 |
3.0721 |
| O10 |
2.4370 |
4.2611 |
2.4370 |
1.3964 |
3.7640 |
3.7640 |
2.8124 |
5.6172 |
2.8124 |
| 4.8624 |
4.8624 |
2.7335 |
4.4257 |
2.7335 |
1.9713 |
4.0001 |
4.0001 |
3.0721 |
5.8360 |
3.0721 |
0.9411 |
5.0504 |
5.0504 |
| O11 |
2.4370 |
2.4370 |
4.2611 |
3.7640 |
1.3964 |
3.7640 |
2.8124 |
2.8124 |
5.6172 |
4.8624 |
| 4.8624 |
2.7335 |
2.7335 |
4.4257 |
4.0001 |
1.9713 |
4.0001 |
3.0721 |
3.0721 |
5.8360 |
5.0504 |
0.9411 |
5.0504 |
| O12 |
4.2611 |
2.4370 |
2.4370 |
3.7640 |
3.7640 |
1.3964 |
5.6172 |
2.8124 |
2.8124 |
4.8624 |
4.8624 |
| 4.4257 |
2.7335 |
2.7335 |
4.0001 |
4.0001 |
1.9713 |
5.8360 |
3.0721 |
3.0721 |
5.0504 |
5.0504 |
0.9411 |
| H13 |
1.0877 |
2.7283 |
2.7283 |
2.1408 |
2.1408 |
3.2930 |
1.9713 |
4.0001 |
4.0001 |
2.7335 |
2.7335 |
4.4257 |
| 2.4915 |
2.4915 |
3.0307 |
3.0307 |
3.9233 |
2.7819 |
4.5116 |
4.5116 |
2.5514 |
2.5514 |
4.3732 |
| H14 |
2.7283 |
1.0877 |
2.7283 |
3.2930 |
2.1408 |
2.1408 |
4.0001 |
1.9713 |
4.0001 |
4.4257 |
2.7335 |
2.7335 |
2.4915 |
| 2.4915 |
3.9233 |
3.0307 |
3.0307 |
4.5116 |
2.7819 |
4.5116 |
4.3732 |
2.5514 |
2.5514 |
| H15 |
2.7283 |
2.7283 |
1.0877 |
2.1408 |
3.2930 |
2.1408 |
4.0001 |
4.0001 |
1.9713 |
2.7335 |
4.4257 |
2.7335 |
2.4915 |
2.4915 |
| 3.0307 |
3.9233 |
3.0307 |
4.5116 |
4.5116 |
2.7819 |
2.5514 |
4.3732 |
2.5514 |
| H16 |
2.1408 |
3.2930 |
2.1408 |
1.0877 |
2.7283 |
2.7283 |
2.7335 |
4.4257 |
2.7335 |
1.9713 |
4.0001 |
4.0001 |
3.0307 |
3.9233 |
3.0307 |
| 2.4915 |
2.4915 |
2.5514 |
4.3732 |
2.5514 |
2.7819 |
4.5116 |
4.5116 |
| H17 |
2.1408 |
2.1408 |
3.2930 |
2.7283 |
1.0877 |
2.7283 |
2.7335 |
2.7335 |
4.4257 |
4.0001 |
1.9713 |
4.0001 |
3.0307 |
3.0307 |
3.9233 |
2.4915 |
| 2.4915 |
2.5514 |
2.5514 |
4.3732 |
4.5116 |
2.7819 |
4.5116 |
| H18 |
3.2930 |
2.1408 |
2.1408 |
2.7283 |
2.7283 |
1.0877 |
4.4257 |
2.7335 |
2.7335 |
4.0001 |
4.0001 |
1.9713 |
3.9233 |
3.0307 |
3.0307 |
2.4915 |
2.4915 |
| 4.3732 |
2.5514 |
2.5514 |
4.5116 |
4.5116 |
2.7819 |
| H19 |
1.9413 |
4.0610 |
4.0610 |
2.6470 |
2.6470 |
4.4418 |
0.9411 |
5.0504 |
5.0504 |
3.0721 |
3.0721 |
5.8360 |
2.7819 |
4.5116 |
4.5116 |
2.5514 |
2.5514 |
4.3732 |
| 5.0635 |
5.0635 |
3.5633 |
3.5633 |
6.1916 |
| H20 |
4.0610 |
1.9413 |
4.0610 |
4.4418 |
2.6470 |
2.6470 |
5.0504 |
0.9411 |
5.0504 |
5.8360 |
3.0721 |
3.0721 |
4.5116 |
2.7819 |
4.5116 |
4.3732 |
2.5514 |
2.5514 |
5.0635 |
| 5.0635 |
6.1916 |
3.5633 |
3.5633 |
| H21 |
4.0610 |
4.0610 |
1.9413 |
2.6470 |
4.4418 |
2.6470 |
5.0504 |
5.0504 |
0.9411 |
3.0721 |
5.8360 |
3.0721 |
4.5116 |
4.5116 |
2.7819 |
2.5514 |
4.3732 |
2.5514 |
5.0635 |
5.0635 |
| 3.5633 |
6.1916 |
3.5633 |
| H22 |
2.6470 |
4.4418 |
2.6470 |
1.9413 |
4.0610 |
4.0610 |
3.0721 |
5.8360 |
3.0721 |
0.9411 |
5.0504 |
5.0504 |
2.5514 |
4.3732 |
2.5514 |
2.7819 |
4.5116 |
4.5116 |
3.5633 |
6.1916 |
3.5633 |
| 5.0635 |
5.0635 |
| H23 |
2.6470 |
2.6470 |
4.4418 |
4.0610 |
1.9413 |
4.0610 |
3.0721 |
3.0721 |
5.8360 |
5.0504 |
0.9411 |
5.0504 |
2.5514 |
2.5514 |
4.3732 |
4.5116 |
2.7819 |
4.5116 |
3.5633 |
3.5633 |
6.1916 |
5.0635 |
| 5.0635 |
| H24 |
4.4418 |
2.6470 |
2.6470 |
4.0610 |
4.0610 |
1.9413 |
5.8360 |
3.0721 |
3.0721 |
5.0504 |
5.0504 |
0.9411 |
4.3732 |
2.5514 |
2.5514 |
4.5116 |
4.5116 |
2.7819 |
6.1916 |
3.5633 |
3.5633 |
5.0635 |
5.0635 |
|
Maximum atom distance is 6.1916Å
between atoms H19 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
110.187 |
|
C1 |
C4 |
O10 |
112.572 |
|
C1 |
C5 |
C2 |
110.187 |
|
C1 |
C5 |
O11 |
112.572 |
|
C2 |
C5 |
O11 |
112.572 |
|
C2 |
C6 |
C3 |
110.187 |
|
C2 |
C6 |
O12 |
112.572 |
|
C3 |
C4 |
O10 |
112.572 |
|
C3 |
C6 |
O12 |
112.572 |
|
C4 |
C1 |
C5 |
110.187 |
|
C4 |
C1 |
O7 |
112.572 |
|
C4 |
C3 |
C6 |
110.187 |
|
C4 |
C3 |
O9 |
112.572 |
|
C5 |
C1 |
O7 |
112.572 |
|
C5 |
C2 |
C6 |
110.187 |
|
C5 |
C2 |
O8 |
112.572 |
|
C6 |
C2 |
O8 |
112.572 |
|
C6 |
C3 |
O9 |
112.572 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H16 |
108.421 |
|
C1 |
C5 |
H17 |
108.421 |
|
C1 |
O7 |
H19 |
110.791 |
|
C2 |
C5 |
H17 |
108.421 |
|
C2 |
C6 |
H18 |
108.421 |
|
C2 |
O8 |
H20 |
110.791 |
|
C3 |
C4 |
H16 |
108.421 |
|
C3 |
C6 |
H18 |
108.421 |
|
C3 |
O9 |
H21 |
110.791 |
|
C4 |
C1 |
H13 |
108.421 |
|
C4 |
C3 |
H15 |
108.421 |
|
C4 |
O10 |
H22 |
110.791 |
|
C5 |
C1 |
H13 |
108.421 |
|
C5 |
C2 |
H14 |
108.421 |
|
C5 |
O11 |
H23 |
110.791 |
|
C6 |
C2 |
H14 |
108.421 |
|
C6 |
C3 |
H15 |
108.421 |
|
C6 |
O12 |
H24 |
110.791 |
|
O7 |
C1 |
H13 |
104.353 |
|
O8 |
C2 |
H14 |
104.353 |
|
O9 |
C3 |
H15 |
104.353 |
|
O10 |
C4 |
H16 |
104.353 |
|
O11 |
C5 |
H17 |
104.353 |
|
O12 |
C6 |
H18 |
104.353 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.