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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
QCISD/6-31G*
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2631 |
0.7293 |
0.2437 |
|
0.7293 |
-1.2631 |
0.2437 |
| C2 |
0.0000 |
-1.4585 |
0.2437 |
|
-1.4585 |
0.0000 |
0.2437 |
| C3 |
1.2631 |
0.7293 |
0.2437 |
|
0.7293 |
1.2631 |
0.2437 |
| C4 |
0.0000 |
1.4585 |
-0.2437 |
|
1.4585 |
-0.0000 |
-0.2437 |
| C5 |
-1.2631 |
-0.7293 |
-0.2437 |
|
-0.7293 |
-1.2631 |
-0.2437 |
| C6 |
1.2631 |
-0.7293 |
-0.2437 |
|
-0.7293 |
1.2631 |
-0.2437 |
| O7 |
-2.4530 |
1.4163 |
-0.0914 |
|
1.4163 |
-2.4530 |
-0.0914 |
| O8 |
0.0000 |
-2.8325 |
-0.0914 |
|
-2.8325 |
-0.0000 |
-0.0914 |
| O9 |
2.4530 |
1.4163 |
-0.0914 |
|
1.4163 |
2.4530 |
-0.0914 |
| O10 |
0.0000 |
2.8325 |
0.0914 |
|
2.8325 |
0.0000 |
0.0914 |
| O11 |
-2.4530 |
-1.4163 |
0.0914 |
|
-1.4163 |
-2.4530 |
0.0914 |
| O12 |
2.4530 |
-1.4163 |
0.0914 |
|
-1.4163 |
2.4530 |
0.0914 |
| H13 |
-1.2567 |
0.7256 |
1.3477 |
|
0.7256 |
-1.2567 |
1.3477 |
| H14 |
0.0000 |
-1.4511 |
1.3477 |
|
-1.4511 |
0.0000 |
1.3477 |
| H15 |
1.2567 |
0.7256 |
1.3477 |
|
0.7256 |
1.2567 |
1.3477 |
| H16 |
0.0000 |
1.4511 |
-1.3477 |
|
1.4511 |
-0.0000 |
-1.3477 |
| H17 |
-1.2567 |
-0.7256 |
-1.3477 |
|
-0.7256 |
-1.2567 |
-1.3477 |
| H18 |
1.2567 |
-0.7256 |
-1.3477 |
|
-0.7256 |
1.2567 |
-1.3477 |
| H19 |
-2.5191 |
1.4544 |
-1.0616 |
|
1.4544 |
-2.5191 |
-1.0616 |
| H20 |
0.0000 |
-2.9088 |
-1.0616 |
|
-2.9088 |
-0.0000 |
-1.0616 |
| H21 |
2.5191 |
1.4544 |
-1.0616 |
|
1.4544 |
2.5191 |
-1.0616 |
| H22 |
0.0000 |
2.9088 |
1.0616 |
|
2.9088 |
0.0000 |
1.0616 |
| H23 |
-2.5191 |
-1.4544 |
1.0616 |
|
-1.4544 |
-2.5191 |
1.0616 |
| H24 |
2.5191 |
-1.4544 |
1.0616 |
|
-1.4544 |
2.5191 |
1.0616 |
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 |
| 2.5262 |
2.5262 |
1.5378 |
1.5378 |
2.9574 |
1.4143 |
3.7939 |
3.7939 |
2.4581 |
2.4581 |
4.2937 |
1.1041 |
2.7511 |
2.7511 |
2.1562 |
2.1562 |
3.3164 |
1.9512 |
4.0663 |
4.0663 |
2.6486 |
2.6486 |
4.4433 |
| C2 |
2.5262 |
| 2.5262 |
2.9574 |
1.5378 |
1.5378 |
3.7939 |
1.4143 |
3.7939 |
4.2937 |
2.4581 |
2.4581 |
2.7511 |
1.1041 |
2.7511 |
3.3164 |
2.1562 |
2.1562 |
4.0663 |
1.9512 |
4.0663 |
4.4433 |
2.6486 |
2.6486 |
| C3 |
2.5262 |
2.5262 |
|
1.5378 |
2.9574 |
1.5378 |
3.7939 |
3.7939 |
1.4143 |
2.4581 |
4.2937 |
2.4581 |
2.7511 |
2.7511 |
1.1041 |
2.1562 |
3.3164 |
2.1562 |
4.0663 |
4.0663 |
1.9512 |
2.6486 |
4.4433 |
2.6486 |
| C4 |
1.5378 |
2.9574 |
1.5378 |
| 2.5262 |
2.5262 |
2.4581 |
4.2937 |
2.4581 |
1.4143 |
3.7939 |
3.7939 |
2.1562 |
3.3164 |
2.1562 |
1.1041 |
2.7511 |
2.7511 |
2.6486 |
4.4433 |
2.6486 |
1.9512 |
4.0663 |
4.0663 |
| C5 |
1.5378 |
1.5378 |
2.9574 |
2.5262 |
| 2.5262 |
2.4581 |
2.4581 |
4.2937 |
3.7939 |
1.4143 |
3.7939 |
2.1562 |
2.1562 |
3.3164 |
2.7511 |
1.1041 |
2.7511 |
2.6486 |
2.6486 |
4.4433 |
4.0663 |
1.9512 |
4.0663 |
| C6 |
2.9574 |
1.5378 |
1.5378 |
2.5262 |
2.5262 |
| 4.2937 |
2.4581 |
2.4581 |
3.7939 |
3.7939 |
1.4143 |
3.3164 |
2.1562 |
2.1562 |
2.7511 |
2.7511 |
1.1041 |
4.4433 |
2.6486 |
2.6486 |
4.0663 |
4.0663 |
1.9512 |
| O7 |
1.4143 |
3.7939 |
3.7939 |
2.4581 |
2.4581 |
4.2937 |
| 4.9061 |
4.9061 |
2.8384 |
2.8384 |
5.6680 |
1.9948 |
4.0386 |
4.0386 |
2.7563 |
2.7563 |
4.4641 |
0.9732 |
5.0661 |
5.0661 |
3.0943 |
3.0943 |
5.8560 |
| O8 |
3.7939 |
1.4143 |
3.7939 |
4.2937 |
2.4581 |
2.4581 |
4.9061 |
| 4.9061 |
5.6680 |
2.8384 |
2.8384 |
4.0386 |
1.9948 |
4.0386 |
4.4641 |
2.7563 |
2.7563 |
5.0661 |
0.9732 |
5.0661 |
5.8560 |
3.0943 |
3.0943 |
| O9 |
3.7939 |
3.7939 |
1.4143 |
2.4581 |
4.2937 |
2.4581 |
4.9061 |
4.9061 |
| 2.8384 |
5.6680 |
2.8384 |
4.0386 |
4.0386 |
1.9948 |
2.7563 |
4.4641 |
2.7563 |
5.0661 |
5.0661 |
0.9732 |
3.0943 |
5.8560 |
3.0943 |
| O10 |
2.4581 |
4.2937 |
2.4581 |
1.4143 |
3.7939 |
3.7939 |
2.8384 |
5.6680 |
2.8384 |
| 4.9061 |
4.9061 |
2.7563 |
4.4641 |
2.7563 |
1.9948 |
4.0386 |
4.0386 |
3.0943 |
5.8560 |
3.0943 |
0.9732 |
5.0661 |
5.0661 |
| O11 |
2.4581 |
2.4581 |
4.2937 |
3.7939 |
1.4143 |
3.7939 |
2.8384 |
2.8384 |
5.6680 |
4.9061 |
| 4.9061 |
2.7563 |
2.7563 |
4.4641 |
4.0386 |
1.9948 |
4.0386 |
3.0943 |
3.0943 |
5.8560 |
5.0661 |
0.9732 |
5.0661 |
| O12 |
4.2937 |
2.4581 |
2.4581 |
3.7939 |
3.7939 |
1.4143 |
5.6680 |
2.8384 |
2.8384 |
4.9061 |
4.9061 |
| 4.4641 |
2.7563 |
2.7563 |
4.0386 |
4.0386 |
1.9948 |
5.8560 |
3.0943 |
3.0943 |
5.0661 |
5.0661 |
0.9732 |
| H13 |
1.1041 |
2.7511 |
2.7511 |
2.1562 |
2.1562 |
3.3164 |
1.9948 |
4.0386 |
4.0386 |
2.7563 |
2.7563 |
4.4641 |
| 2.5134 |
2.5134 |
3.0613 |
3.0613 |
3.9609 |
2.8160 |
4.5379 |
4.5379 |
2.5353 |
2.5353 |
4.3693 |
| H14 |
2.7511 |
1.1041 |
2.7511 |
3.3164 |
2.1562 |
2.1562 |
4.0386 |
1.9948 |
4.0386 |
4.4641 |
2.7563 |
2.7563 |
2.5134 |
| 2.5134 |
3.9609 |
3.0613 |
3.0613 |
4.5379 |
2.8160 |
4.5379 |
4.3693 |
2.5353 |
2.5353 |
| H15 |
2.7511 |
2.7511 |
1.1041 |
2.1562 |
3.3164 |
2.1562 |
4.0386 |
4.0386 |
1.9948 |
2.7563 |
4.4641 |
2.7563 |
2.5134 |
2.5134 |
| 3.0613 |
3.9609 |
3.0613 |
4.5379 |
4.5379 |
2.8160 |
2.5353 |
4.3693 |
2.5353 |
| H16 |
2.1562 |
3.3164 |
2.1562 |
1.1041 |
2.7511 |
2.7511 |
2.7563 |
4.4641 |
2.7563 |
1.9948 |
4.0386 |
4.0386 |
3.0613 |
3.9609 |
3.0613 |
| 2.5134 |
2.5134 |
2.5353 |
4.3693 |
2.5353 |
2.8160 |
4.5379 |
4.5379 |
| H17 |
2.1562 |
2.1562 |
3.3164 |
2.7511 |
1.1041 |
2.7511 |
2.7563 |
2.7563 |
4.4641 |
4.0386 |
1.9948 |
4.0386 |
3.0613 |
3.0613 |
3.9609 |
2.5134 |
| 2.5134 |
2.5353 |
2.5353 |
4.3693 |
4.5379 |
2.8160 |
4.5379 |
| H18 |
3.3164 |
2.1562 |
2.1562 |
2.7511 |
2.7511 |
1.1041 |
4.4641 |
2.7563 |
2.7563 |
4.0386 |
4.0386 |
1.9948 |
3.9609 |
3.0613 |
3.0613 |
2.5134 |
2.5134 |
| 4.3693 |
2.5353 |
2.5353 |
4.5379 |
4.5379 |
2.8160 |
| H19 |
1.9512 |
4.0663 |
4.0663 |
2.6486 |
2.6486 |
4.4433 |
0.9732 |
5.0661 |
5.0661 |
3.0943 |
3.0943 |
5.8560 |
2.8160 |
4.5379 |
4.5379 |
2.5353 |
2.5353 |
4.3693 |
| 5.0383 |
5.0383 |
3.6012 |
3.6012 |
6.1930 |
| H20 |
4.0663 |
1.9512 |
4.0663 |
4.4433 |
2.6486 |
2.6486 |
5.0661 |
0.9732 |
5.0661 |
5.8560 |
3.0943 |
3.0943 |
4.5379 |
2.8160 |
4.5379 |
4.3693 |
2.5353 |
2.5353 |
5.0383 |
| 5.0383 |
6.1930 |
3.6012 |
3.6012 |
| H21 |
4.0663 |
4.0663 |
1.9512 |
2.6486 |
4.4433 |
2.6486 |
5.0661 |
5.0661 |
0.9732 |
3.0943 |
5.8560 |
3.0943 |
4.5379 |
4.5379 |
2.8160 |
2.5353 |
4.3693 |
2.5353 |
5.0383 |
5.0383 |
| 3.6012 |
6.1930 |
3.6012 |
| H22 |
2.6486 |
4.4433 |
2.6486 |
1.9512 |
4.0663 |
4.0663 |
3.0943 |
5.8560 |
3.0943 |
0.9732 |
5.0661 |
5.0661 |
2.5353 |
4.3693 |
2.5353 |
2.8160 |
4.5379 |
4.5379 |
3.6012 |
6.1930 |
3.6012 |
| 5.0383 |
5.0383 |
| H23 |
2.6486 |
2.6486 |
4.4433 |
4.0663 |
1.9512 |
4.0663 |
3.0943 |
3.0943 |
5.8560 |
5.0661 |
0.9732 |
5.0661 |
2.5353 |
2.5353 |
4.3693 |
4.5379 |
2.8160 |
4.5379 |
3.6012 |
3.6012 |
6.1930 |
5.0383 |
| 5.0383 |
| H24 |
4.4433 |
2.6486 |
2.6486 |
4.0663 |
4.0663 |
1.9512 |
5.8560 |
3.0943 |
3.0943 |
5.0661 |
5.0661 |
0.9732 |
4.3693 |
2.5353 |
2.5353 |
4.5379 |
4.5379 |
2.8160 |
6.1930 |
3.6012 |
3.6012 |
5.0383 |
5.0383 |
|
Maximum atom distance is 6.1930Å
between atoms H19 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
110.448 |
|
C1 |
C4 |
O10 |
112.684 |
|
C1 |
C5 |
C2 |
110.448 |
|
C1 |
C5 |
O11 |
112.684 |
|
C2 |
C5 |
O11 |
112.684 |
|
C2 |
C6 |
C3 |
110.448 |
|
C2 |
C6 |
O12 |
112.684 |
|
C3 |
C4 |
O10 |
112.684 |
|
C3 |
C6 |
O12 |
112.684 |
|
C4 |
C1 |
C5 |
110.448 |
|
C4 |
C1 |
O7 |
112.684 |
|
C4 |
C3 |
C6 |
110.448 |
|
C4 |
C3 |
O9 |
112.684 |
|
C5 |
C1 |
O7 |
112.684 |
|
C5 |
C2 |
C6 |
110.448 |
|
C5 |
C2 |
O8 |
112.684 |
|
C6 |
C2 |
O8 |
112.684 |
|
C6 |
C3 |
O9 |
112.684 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H16 |
108.285 |
|
C1 |
C5 |
H17 |
108.285 |
|
C1 |
O7 |
H19 |
108.202 |
|
C2 |
C5 |
H17 |
108.285 |
|
C2 |
C6 |
H18 |
108.285 |
|
C2 |
O8 |
H20 |
108.202 |
|
C3 |
C4 |
H16 |
108.285 |
|
C3 |
C6 |
H18 |
108.285 |
|
C3 |
O9 |
H21 |
108.202 |
|
C4 |
C1 |
H13 |
108.285 |
|
C4 |
C3 |
H15 |
108.285 |
|
C4 |
O10 |
H22 |
108.202 |
|
C5 |
C1 |
H13 |
108.285 |
|
C5 |
C2 |
H14 |
108.285 |
|
C5 |
O11 |
H23 |
108.202 |
|
C6 |
C2 |
H14 |
108.285 |
|
C6 |
C3 |
H15 |
108.285 |
|
C6 |
O12 |
H24 |
108.202 |
|
O7 |
C1 |
H13 |
104.087 |
|
O8 |
C2 |
H14 |
104.087 |
|
O9 |
C3 |
H15 |
104.087 |
|
O10 |
C4 |
H16 |
104.087 |
|
O11 |
C5 |
H17 |
104.087 |
|
O12 |
C6 |
H18 |
104.087 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.