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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
B2PLYP/6-31G*
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2644 |
0.7300 |
0.2450 |
|
0.7300 |
-1.2644 |
0.2450 |
| C2 |
0.0000 |
-1.4600 |
0.2450 |
|
-1.4600 |
0.0000 |
0.2450 |
| C3 |
1.2644 |
0.7300 |
0.2450 |
|
0.7300 |
1.2644 |
0.2450 |
| C4 |
0.0000 |
1.4600 |
-0.2450 |
|
1.4600 |
-0.0000 |
-0.2450 |
| C5 |
-1.2644 |
-0.7300 |
-0.2450 |
|
-0.7300 |
-1.2644 |
-0.2450 |
| C6 |
1.2644 |
-0.7300 |
-0.2450 |
|
-0.7300 |
1.2644 |
-0.2450 |
| O7 |
-2.4546 |
1.4172 |
-0.0791 |
|
1.4172 |
-2.4546 |
-0.0791 |
| O8 |
0.0000 |
-2.8343 |
-0.0791 |
|
-2.8343 |
-0.0000 |
-0.0791 |
| O9 |
2.4546 |
1.4172 |
-0.0791 |
|
1.4172 |
2.4546 |
-0.0791 |
| O10 |
0.0000 |
2.8343 |
0.0791 |
|
2.8343 |
0.0000 |
0.0791 |
| O11 |
-2.4546 |
-1.4172 |
0.0791 |
|
-1.4172 |
-2.4546 |
0.0791 |
| O12 |
2.4546 |
-1.4172 |
0.0791 |
|
-1.4172 |
2.4546 |
0.0791 |
| H13 |
-1.2518 |
0.7227 |
1.3452 |
|
0.7227 |
-1.2518 |
1.3452 |
| H14 |
0.0000 |
-1.4454 |
1.3452 |
|
-1.4454 |
0.0000 |
1.3452 |
| H15 |
1.2518 |
0.7227 |
1.3452 |
|
0.7227 |
1.2518 |
1.3452 |
| H16 |
0.0000 |
1.4454 |
-1.3452 |
|
1.4454 |
-0.0000 |
-1.3452 |
| H17 |
-1.2518 |
-0.7227 |
-1.3452 |
|
-0.7227 |
-1.2518 |
-1.3452 |
| H18 |
1.2518 |
-0.7227 |
-1.3452 |
|
-0.7227 |
1.2518 |
-1.3452 |
| H19 |
-2.5271 |
1.4590 |
-1.0459 |
|
1.4590 |
-2.5271 |
-1.0459 |
| H20 |
0.0000 |
-2.9180 |
-1.0459 |
|
-2.9180 |
-0.0000 |
-1.0459 |
| H21 |
2.5271 |
1.4590 |
-1.0459 |
|
1.4590 |
2.5271 |
-1.0459 |
| H22 |
0.0000 |
2.9180 |
1.0459 |
|
2.9180 |
0.0000 |
1.0459 |
| H23 |
-2.5271 |
-1.4590 |
1.0459 |
|
-1.4590 |
-2.5271 |
1.0459 |
| H24 |
2.5271 |
-1.4590 |
1.0459 |
|
-1.4590 |
2.5271 |
1.0459 |
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 |
| 2.5289 |
2.5289 |
1.5401 |
1.5401 |
2.9609 |
1.4120 |
3.7958 |
3.7958 |
2.4606 |
2.4606 |
4.2976 |
1.1003 |
2.7462 |
2.7462 |
2.1540 |
2.1540 |
3.3122 |
1.9473 |
4.0710 |
4.0710 |
2.6509 |
2.6509 |
4.4507 |
| C2 |
2.5289 |
| 2.5289 |
2.9609 |
1.5401 |
1.5401 |
3.7958 |
1.4120 |
3.7958 |
4.2976 |
2.4606 |
2.4606 |
2.7462 |
1.1003 |
2.7462 |
3.3122 |
2.1540 |
2.1540 |
4.0710 |
1.9473 |
4.0710 |
4.4507 |
2.6509 |
2.6509 |
| C3 |
2.5289 |
2.5289 |
|
1.5401 |
2.9609 |
1.5401 |
3.7958 |
3.7958 |
1.4120 |
2.4606 |
4.2976 |
2.4606 |
2.7462 |
2.7462 |
1.1003 |
2.1540 |
3.3122 |
2.1540 |
4.0710 |
4.0710 |
1.9473 |
2.6509 |
4.4507 |
2.6509 |
| C4 |
1.5401 |
2.9609 |
1.5401 |
| 2.5289 |
2.5289 |
2.4606 |
4.2976 |
2.4606 |
1.4120 |
3.7958 |
3.7958 |
2.1540 |
3.3122 |
2.1540 |
1.1003 |
2.7462 |
2.7462 |
2.6509 |
4.4507 |
2.6509 |
1.9473 |
4.0710 |
4.0710 |
| C5 |
1.5401 |
1.5401 |
2.9609 |
2.5289 |
| 2.5289 |
2.4606 |
2.4606 |
4.2976 |
3.7958 |
1.4120 |
3.7958 |
2.1540 |
2.1540 |
3.3122 |
2.7462 |
1.1003 |
2.7462 |
2.6509 |
2.6509 |
4.4507 |
4.0710 |
1.9473 |
4.0710 |
| C6 |
2.9609 |
1.5401 |
1.5401 |
2.5289 |
2.5289 |
| 4.2976 |
2.4606 |
2.4606 |
3.7958 |
3.7958 |
1.4120 |
3.3122 |
2.1540 |
2.1540 |
2.7462 |
2.7462 |
1.1003 |
4.4507 |
2.6509 |
2.6509 |
4.0710 |
4.0710 |
1.9473 |
| O7 |
1.4120 |
3.7958 |
3.7958 |
2.4606 |
2.4606 |
4.2976 |
| 4.9092 |
4.9092 |
2.8387 |
2.8387 |
5.6708 |
1.9894 |
4.0309 |
4.0309 |
2.7621 |
2.7621 |
4.4631 |
0.9704 |
5.0748 |
5.0748 |
3.0892 |
3.0892 |
5.8613 |
| O8 |
3.7958 |
1.4120 |
3.7958 |
4.2976 |
2.4606 |
2.4606 |
4.9092 |
| 4.9092 |
5.6708 |
2.8387 |
2.8387 |
4.0309 |
1.9894 |
4.0309 |
4.4631 |
2.7621 |
2.7621 |
5.0748 |
0.9704 |
5.0748 |
5.8613 |
3.0892 |
3.0892 |
| O9 |
3.7958 |
3.7958 |
1.4120 |
2.4606 |
4.2976 |
2.4606 |
4.9092 |
4.9092 |
| 2.8387 |
5.6708 |
2.8387 |
4.0309 |
4.0309 |
1.9894 |
2.7621 |
4.4631 |
2.7621 |
5.0748 |
5.0748 |
0.9704 |
3.0892 |
5.8613 |
3.0892 |
| O10 |
2.4606 |
4.2976 |
2.4606 |
1.4120 |
3.7958 |
3.7958 |
2.8387 |
5.6708 |
2.8387 |
| 4.9092 |
4.9092 |
2.7621 |
4.4631 |
2.7621 |
1.9894 |
4.0309 |
4.0309 |
3.0892 |
5.8613 |
3.0892 |
0.9704 |
5.0748 |
5.0748 |
| O11 |
2.4606 |
2.4606 |
4.2976 |
3.7958 |
1.4120 |
3.7958 |
2.8387 |
2.8387 |
5.6708 |
4.9092 |
| 4.9092 |
2.7621 |
2.7621 |
4.4631 |
4.0309 |
1.9894 |
4.0309 |
3.0892 |
3.0892 |
5.8613 |
5.0748 |
0.9704 |
5.0748 |
| O12 |
4.2976 |
2.4606 |
2.4606 |
3.7958 |
3.7958 |
1.4120 |
5.6708 |
2.8387 |
2.8387 |
4.9092 |
4.9092 |
| 4.4631 |
2.7621 |
2.7621 |
4.0309 |
4.0309 |
1.9894 |
5.8613 |
3.0892 |
3.0892 |
5.0748 |
5.0748 |
0.9704 |
| H13 |
1.1003 |
2.7462 |
2.7462 |
2.1540 |
2.1540 |
3.3122 |
1.9894 |
4.0309 |
4.0309 |
2.7621 |
2.7621 |
4.4631 |
| 2.5036 |
2.5036 |
3.0541 |
3.0541 |
3.9491 |
2.8081 |
4.5320 |
4.5320 |
2.5448 |
2.5448 |
4.3737 |
| H14 |
2.7462 |
1.1003 |
2.7462 |
3.3122 |
2.1540 |
2.1540 |
4.0309 |
1.9894 |
4.0309 |
4.4631 |
2.7621 |
2.7621 |
2.5036 |
| 2.5036 |
3.9491 |
3.0541 |
3.0541 |
4.5320 |
2.8081 |
4.5320 |
4.3737 |
2.5448 |
2.5448 |
| H15 |
2.7462 |
2.7462 |
1.1003 |
2.1540 |
3.3122 |
2.1540 |
4.0309 |
4.0309 |
1.9894 |
2.7621 |
4.4631 |
2.7621 |
2.5036 |
2.5036 |
| 3.0541 |
3.9491 |
3.0541 |
4.5320 |
4.5320 |
2.8081 |
2.5448 |
4.3737 |
2.5448 |
| H16 |
2.1540 |
3.3122 |
2.1540 |
1.1003 |
2.7462 |
2.7462 |
2.7621 |
4.4631 |
2.7621 |
1.9894 |
4.0309 |
4.0309 |
3.0541 |
3.9491 |
3.0541 |
| 2.5036 |
2.5036 |
2.5448 |
4.3737 |
2.5448 |
2.8081 |
4.5320 |
4.5320 |
| H17 |
2.1540 |
2.1540 |
3.3122 |
2.7462 |
1.1003 |
2.7462 |
2.7621 |
2.7621 |
4.4631 |
4.0309 |
1.9894 |
4.0309 |
3.0541 |
3.0541 |
3.9491 |
2.5036 |
| 2.5036 |
2.5448 |
2.5448 |
4.3737 |
4.5320 |
2.8081 |
4.5320 |
| H18 |
3.3122 |
2.1540 |
2.1540 |
2.7462 |
2.7462 |
1.1003 |
4.4631 |
2.7621 |
2.7621 |
4.0309 |
4.0309 |
1.9894 |
3.9491 |
3.0541 |
3.0541 |
2.5036 |
2.5036 |
| 4.3737 |
2.5448 |
2.5448 |
4.5320 |
4.5320 |
2.8081 |
| H19 |
1.9473 |
4.0710 |
4.0710 |
2.6509 |
2.6509 |
4.4507 |
0.9704 |
5.0748 |
5.0748 |
3.0892 |
3.0892 |
5.8613 |
2.8081 |
4.5320 |
4.5320 |
2.5448 |
2.5448 |
4.3737 |
| 5.0541 |
5.0541 |
3.5903 |
3.5903 |
6.1995 |
| H20 |
4.0710 |
1.9473 |
4.0710 |
4.4507 |
2.6509 |
2.6509 |
5.0748 |
0.9704 |
5.0748 |
5.8613 |
3.0892 |
3.0892 |
4.5320 |
2.8081 |
4.5320 |
4.3737 |
2.5448 |
2.5448 |
5.0541 |
| 5.0541 |
6.1995 |
3.5903 |
3.5903 |
| H21 |
4.0710 |
4.0710 |
1.9473 |
2.6509 |
4.4507 |
2.6509 |
5.0748 |
5.0748 |
0.9704 |
3.0892 |
5.8613 |
3.0892 |
4.5320 |
4.5320 |
2.8081 |
2.5448 |
4.3737 |
2.5448 |
5.0541 |
5.0541 |
| 3.5903 |
6.1995 |
3.5903 |
| H22 |
2.6509 |
4.4507 |
2.6509 |
1.9473 |
4.0710 |
4.0710 |
3.0892 |
5.8613 |
3.0892 |
0.9704 |
5.0748 |
5.0748 |
2.5448 |
4.3737 |
2.5448 |
2.8081 |
4.5320 |
4.5320 |
3.5903 |
6.1995 |
3.5903 |
| 5.0541 |
5.0541 |
| H23 |
2.6509 |
2.6509 |
4.4507 |
4.0710 |
1.9473 |
4.0710 |
3.0892 |
3.0892 |
5.8613 |
5.0748 |
0.9704 |
5.0748 |
2.5448 |
2.5448 |
4.3737 |
4.5320 |
2.8081 |
4.5320 |
3.5903 |
3.5903 |
6.1995 |
5.0541 |
| 5.0541 |
| H24 |
4.4507 |
2.6509 |
2.6509 |
4.0710 |
4.0710 |
1.9473 |
5.8613 |
3.0892 |
3.0892 |
5.0748 |
5.0748 |
0.9704 |
4.3737 |
2.5448 |
2.5448 |
4.5320 |
4.5320 |
2.8081 |
6.1995 |
3.5903 |
3.5903 |
5.0541 |
5.0541 |
|
Maximum atom distance is 6.1995Å
between atoms H20 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
110.372 |
|
C1 |
C4 |
O10 |
112.850 |
|
C1 |
C5 |
C2 |
110.372 |
|
C1 |
C5 |
O11 |
112.850 |
|
C2 |
C5 |
O11 |
112.850 |
|
C2 |
C6 |
C3 |
110.372 |
|
C2 |
C6 |
O12 |
112.850 |
|
C3 |
C4 |
O10 |
112.850 |
|
C3 |
C6 |
O12 |
112.850 |
|
C4 |
C1 |
C5 |
110.372 |
|
C4 |
C1 |
O7 |
112.850 |
|
C4 |
C3 |
C6 |
110.372 |
|
C4 |
C3 |
O9 |
112.850 |
|
C5 |
C1 |
O7 |
112.850 |
|
C5 |
C2 |
C6 |
110.372 |
|
C5 |
C2 |
O8 |
112.850 |
|
C6 |
C2 |
O8 |
112.850 |
|
C6 |
C3 |
O9 |
112.850 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H16 |
108.173 |
|
C1 |
C5 |
H17 |
108.173 |
|
C1 |
O7 |
H19 |
108.216 |
|
C2 |
C5 |
H17 |
108.173 |
|
C2 |
C6 |
H18 |
108.173 |
|
C2 |
O8 |
H20 |
108.216 |
|
C3 |
C4 |
H16 |
108.173 |
|
C3 |
C6 |
H18 |
108.173 |
|
C3 |
O9 |
H21 |
108.216 |
|
C4 |
C1 |
H13 |
108.173 |
|
C4 |
C3 |
H15 |
108.173 |
|
C4 |
O10 |
H22 |
108.216 |
|
C5 |
C1 |
H13 |
108.173 |
|
C5 |
C2 |
H14 |
108.173 |
|
C5 |
O11 |
H23 |
108.216 |
|
C6 |
C2 |
H14 |
108.173 |
|
C6 |
C3 |
H15 |
108.173 |
|
C6 |
O12 |
H24 |
108.216 |
|
O7 |
C1 |
H13 |
104.030 |
|
O8 |
C2 |
H14 |
104.030 |
|
O9 |
C3 |
H15 |
104.030 |
|
O10 |
C4 |
H16 |
104.030 |
|
O11 |
C5 |
H17 |
104.030 |
|
O12 |
C6 |
H18 |
104.030 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.