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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
B3PW91/cc-pVDZ
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2636 |
0.7295 |
0.2429 |
|
-1.2636 |
0.7295 |
0.2429 |
| C2 |
0.0000 |
-1.4591 |
0.2429 |
|
0.0000 |
-1.4591 |
0.2429 |
| C3 |
1.2636 |
0.7295 |
0.2429 |
|
1.2636 |
0.7295 |
0.2429 |
| C4 |
0.0000 |
1.4591 |
-0.2429 |
|
0.0000 |
1.4591 |
-0.2429 |
| C5 |
-1.2636 |
-0.7295 |
-0.2429 |
|
-1.2636 |
-0.7295 |
-0.2429 |
| C6 |
1.2636 |
-0.7295 |
-0.2429 |
|
1.2636 |
-0.7295 |
-0.2429 |
| O7 |
-2.4487 |
1.4138 |
-0.0767 |
|
-2.4487 |
1.4138 |
-0.0767 |
| O8 |
0.0000 |
-2.8275 |
-0.0767 |
|
0.0000 |
-2.8275 |
-0.0767 |
| O9 |
2.4487 |
1.4138 |
-0.0767 |
|
2.4487 |
1.4138 |
-0.0767 |
| O10 |
0.0000 |
2.8275 |
0.0767 |
|
0.0000 |
2.8275 |
0.0767 |
| O11 |
-2.4487 |
-1.4138 |
0.0767 |
|
-2.4487 |
-1.4138 |
0.0767 |
| O12 |
2.4487 |
-1.4138 |
0.0767 |
|
2.4487 |
-1.4138 |
0.0767 |
| H13 |
-1.2468 |
0.7199 |
1.3516 |
|
-1.2468 |
0.7199 |
1.3516 |
| H14 |
0.0000 |
-1.4397 |
1.3516 |
|
0.0000 |
-1.4397 |
1.3516 |
| H15 |
1.2468 |
0.7199 |
1.3516 |
|
1.2468 |
0.7199 |
1.3516 |
| H16 |
0.0000 |
1.4397 |
-1.3516 |
|
0.0000 |
1.4397 |
-1.3516 |
| H17 |
-1.2468 |
-0.7199 |
-1.3516 |
|
-1.2468 |
-0.7199 |
-1.3516 |
| H18 |
1.2468 |
-0.7199 |
-1.3516 |
|
1.2468 |
-0.7199 |
-1.3516 |
| H19 |
-2.5185 |
1.4541 |
-1.0409 |
|
-2.5185 |
1.4541 |
-1.0409 |
| H20 |
0.0000 |
-2.9082 |
-1.0409 |
|
0.0000 |
-2.9082 |
-1.0409 |
| H21 |
2.5185 |
1.4541 |
-1.0409 |
|
2.5185 |
1.4541 |
-1.0409 |
| H22 |
0.0000 |
2.9082 |
1.0409 |
|
0.0000 |
2.9082 |
1.0409 |
| H23 |
-2.5185 |
-1.4541 |
1.0409 |
|
-2.5185 |
-1.4541 |
1.0409 |
| H24 |
2.5185 |
-1.4541 |
1.0409 |
|
2.5185 |
-1.4541 |
1.0409 |
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 |
| 2.5272 |
2.5272 |
1.5378 |
1.5378 |
2.9583 |
1.4053 |
3.7883 |
3.7883 |
2.4547 |
2.4547 |
4.2898 |
1.1089 |
2.7444 |
2.7444 |
2.1548 |
2.1548 |
3.3084 |
1.9359 |
4.0592 |
4.0592 |
2.6419 |
2.6419 |
4.4395 |
| C2 |
2.5272 |
| 2.5272 |
2.9583 |
1.5378 |
1.5378 |
3.7883 |
1.4053 |
3.7883 |
4.2898 |
2.4547 |
2.4547 |
2.7444 |
1.1089 |
2.7444 |
3.3084 |
2.1548 |
2.1548 |
4.0592 |
1.9359 |
4.0592 |
4.4395 |
2.6419 |
2.6419 |
| C3 |
2.5272 |
2.5272 |
|
1.5378 |
2.9583 |
1.5378 |
3.7883 |
3.7883 |
1.4053 |
2.4547 |
4.2898 |
2.4547 |
2.7444 |
2.7444 |
1.1089 |
2.1548 |
3.3084 |
2.1548 |
4.0592 |
4.0592 |
1.9359 |
2.6419 |
4.4395 |
2.6419 |
| C4 |
1.5378 |
2.9583 |
1.5378 |
| 2.5272 |
2.5272 |
2.4547 |
4.2898 |
2.4547 |
1.4053 |
3.7883 |
3.7883 |
2.1548 |
3.3084 |
2.1548 |
1.1089 |
2.7444 |
2.7444 |
2.6419 |
4.4395 |
2.6419 |
1.9359 |
4.0592 |
4.0592 |
| C5 |
1.5378 |
1.5378 |
2.9583 |
2.5272 |
| 2.5272 |
2.4547 |
2.4547 |
4.2898 |
3.7883 |
1.4053 |
3.7883 |
2.1548 |
2.1548 |
3.3084 |
2.7444 |
1.1089 |
2.7444 |
2.6419 |
2.6419 |
4.4395 |
4.0592 |
1.9359 |
4.0592 |
| C6 |
2.9583 |
1.5378 |
1.5378 |
2.5272 |
2.5272 |
| 4.2898 |
2.4547 |
2.4547 |
3.7883 |
3.7883 |
1.4053 |
3.3084 |
2.1548 |
2.1548 |
2.7444 |
2.7444 |
1.1089 |
4.4395 |
2.6419 |
2.6419 |
4.0592 |
4.0592 |
1.9359 |
| O7 |
1.4053 |
3.7883 |
3.7883 |
2.4547 |
2.4547 |
4.2898 |
| 4.8974 |
4.8974 |
2.8317 |
2.8317 |
5.6571 |
1.9915 |
4.0222 |
4.0222 |
2.7608 |
2.7608 |
4.4536 |
0.9675 |
5.0601 |
5.0601 |
3.0787 |
3.0787 |
5.8435 |
| O8 |
3.7883 |
1.4053 |
3.7883 |
4.2898 |
2.4547 |
2.4547 |
4.8974 |
| 4.8974 |
5.6571 |
2.8317 |
2.8317 |
4.0222 |
1.9915 |
4.0222 |
4.4536 |
2.7608 |
2.7608 |
5.0601 |
0.9675 |
5.0601 |
5.8435 |
3.0787 |
3.0787 |
| O9 |
3.7883 |
3.7883 |
1.4053 |
2.4547 |
4.2898 |
2.4547 |
4.8974 |
4.8974 |
| 2.8317 |
5.6571 |
2.8317 |
4.0222 |
4.0222 |
1.9915 |
2.7608 |
4.4536 |
2.7608 |
5.0601 |
5.0601 |
0.9675 |
3.0787 |
5.8435 |
3.0787 |
| O10 |
2.4547 |
4.2898 |
2.4547 |
1.4053 |
3.7883 |
3.7883 |
2.8317 |
5.6571 |
2.8317 |
| 4.8974 |
4.8974 |
2.7608 |
4.4536 |
2.7608 |
1.9915 |
4.0222 |
4.0222 |
3.0787 |
5.8435 |
3.0787 |
0.9675 |
5.0601 |
5.0601 |
| O11 |
2.4547 |
2.4547 |
4.2898 |
3.7883 |
1.4053 |
3.7883 |
2.8317 |
2.8317 |
5.6571 |
4.8974 |
| 4.8974 |
2.7608 |
2.7608 |
4.4536 |
4.0222 |
1.9915 |
4.0222 |
3.0787 |
3.0787 |
5.8435 |
5.0601 |
0.9675 |
5.0601 |
| O12 |
4.2898 |
2.4547 |
2.4547 |
3.7883 |
3.7883 |
1.4053 |
5.6571 |
2.8317 |
2.8317 |
4.8974 |
4.8974 |
| 4.4536 |
2.7608 |
2.7608 |
4.0222 |
4.0222 |
1.9915 |
5.8435 |
3.0787 |
3.0787 |
5.0601 |
5.0601 |
0.9675 |
| H13 |
1.1089 |
2.7444 |
2.7444 |
2.1548 |
2.1548 |
3.3084 |
1.9915 |
4.0222 |
4.0222 |
2.7608 |
2.7608 |
4.4536 |
| 2.4937 |
2.4937 |
3.0626 |
3.0626 |
3.9494 |
2.8071 |
4.5212 |
4.5212 |
2.5377 |
2.5377 |
4.3590 |
| H14 |
2.7444 |
1.1089 |
2.7444 |
3.3084 |
2.1548 |
2.1548 |
4.0222 |
1.9915 |
4.0222 |
4.4536 |
2.7608 |
2.7608 |
2.4937 |
| 2.4937 |
3.9494 |
3.0626 |
3.0626 |
4.5212 |
2.8071 |
4.5212 |
4.3590 |
2.5377 |
2.5377 |
| H15 |
2.7444 |
2.7444 |
1.1089 |
2.1548 |
3.3084 |
2.1548 |
4.0222 |
4.0222 |
1.9915 |
2.7608 |
4.4536 |
2.7608 |
2.4937 |
2.4937 |
| 3.0626 |
3.9494 |
3.0626 |
4.5212 |
4.5212 |
2.8071 |
2.5377 |
4.3590 |
2.5377 |
| H16 |
2.1548 |
3.3084 |
2.1548 |
1.1089 |
2.7444 |
2.7444 |
2.7608 |
4.4536 |
2.7608 |
1.9915 |
4.0222 |
4.0222 |
3.0626 |
3.9494 |
3.0626 |
| 2.4937 |
2.4937 |
2.5377 |
4.3590 |
2.5377 |
2.8071 |
4.5212 |
4.5212 |
| H17 |
2.1548 |
2.1548 |
3.3084 |
2.7444 |
1.1089 |
2.7444 |
2.7608 |
2.7608 |
4.4536 |
4.0222 |
1.9915 |
4.0222 |
3.0626 |
3.0626 |
3.9494 |
2.4937 |
| 2.4937 |
2.5377 |
2.5377 |
4.3590 |
4.5212 |
2.8071 |
4.5212 |
| H18 |
3.3084 |
2.1548 |
2.1548 |
2.7444 |
2.7444 |
1.1089 |
4.4536 |
2.7608 |
2.7608 |
4.0222 |
4.0222 |
1.9915 |
3.9494 |
3.0626 |
3.0626 |
2.4937 |
2.4937 |
| 4.3590 |
2.5377 |
2.5377 |
4.5212 |
4.5212 |
2.8071 |
| H19 |
1.9359 |
4.0592 |
4.0592 |
2.6419 |
2.6419 |
4.4395 |
0.9675 |
5.0601 |
5.0601 |
3.0787 |
3.0787 |
5.8435 |
2.8071 |
4.5212 |
4.5212 |
2.5377 |
2.5377 |
4.3590 |
| 5.0371 |
5.0371 |
3.5765 |
3.5765 |
6.1776 |
| H20 |
4.0592 |
1.9359 |
4.0592 |
4.4395 |
2.6419 |
2.6419 |
5.0601 |
0.9675 |
5.0601 |
5.8435 |
3.0787 |
3.0787 |
4.5212 |
2.8071 |
4.5212 |
4.3590 |
2.5377 |
2.5377 |
5.0371 |
| 5.0371 |
6.1776 |
3.5765 |
3.5765 |
| H21 |
4.0592 |
4.0592 |
1.9359 |
2.6419 |
4.4395 |
2.6419 |
5.0601 |
5.0601 |
0.9675 |
3.0787 |
5.8435 |
3.0787 |
4.5212 |
4.5212 |
2.8071 |
2.5377 |
4.3590 |
2.5377 |
5.0371 |
5.0371 |
| 3.5765 |
6.1776 |
3.5765 |
| H22 |
2.6419 |
4.4395 |
2.6419 |
1.9359 |
4.0592 |
4.0592 |
3.0787 |
5.8435 |
3.0787 |
0.9675 |
5.0601 |
5.0601 |
2.5377 |
4.3590 |
2.5377 |
2.8071 |
4.5212 |
4.5212 |
3.5765 |
6.1776 |
3.5765 |
| 5.0371 |
5.0371 |
| H23 |
2.6419 |
2.6419 |
4.4395 |
4.0592 |
1.9359 |
4.0592 |
3.0787 |
3.0787 |
5.8435 |
5.0601 |
0.9675 |
5.0601 |
2.5377 |
2.5377 |
4.3590 |
4.5212 |
2.8071 |
4.5212 |
3.5765 |
3.5765 |
6.1776 |
5.0371 |
| 5.0371 |
| H24 |
4.4395 |
2.6419 |
2.6419 |
4.0592 |
4.0592 |
1.9359 |
5.8435 |
3.0787 |
3.0787 |
5.0601 |
5.0601 |
0.9675 |
4.3590 |
2.5377 |
2.5377 |
4.5212 |
4.5212 |
2.8071 |
6.1776 |
3.5765 |
3.5765 |
5.0371 |
5.0371 |
|
Maximum atom distance is 6.1776Å
between atoms H19 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
110.508 |
|
C1 |
C4 |
O10 |
112.962 |
|
C1 |
C5 |
C2 |
110.508 |
|
C1 |
C5 |
O11 |
112.962 |
|
C2 |
C5 |
O11 |
112.962 |
|
C2 |
C6 |
C3 |
110.508 |
|
C2 |
C6 |
O12 |
112.962 |
|
C3 |
C4 |
O10 |
112.962 |
|
C3 |
C6 |
O12 |
112.962 |
|
C4 |
C1 |
C5 |
110.508 |
|
C4 |
C1 |
O7 |
112.962 |
|
C4 |
C3 |
C6 |
110.508 |
|
C4 |
C3 |
O9 |
112.962 |
|
C5 |
C1 |
O7 |
112.962 |
|
C5 |
C2 |
C6 |
110.508 |
|
C5 |
C2 |
O8 |
112.962 |
|
C6 |
C2 |
O8 |
112.962 |
|
C6 |
C3 |
O9 |
112.962 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H16 |
107.911 |
|
C1 |
C5 |
H17 |
107.911 |
|
C1 |
O7 |
H19 |
107.928 |
|
C2 |
C5 |
H17 |
107.911 |
|
C2 |
C6 |
H18 |
107.911 |
|
C2 |
O8 |
H20 |
107.928 |
|
C3 |
C4 |
H16 |
107.911 |
|
C3 |
C6 |
H18 |
107.911 |
|
C3 |
O9 |
H21 |
107.928 |
|
C4 |
C1 |
H13 |
107.911 |
|
C4 |
C3 |
H15 |
107.911 |
|
C4 |
O10 |
H22 |
107.928 |
|
C5 |
C1 |
H13 |
107.911 |
|
C5 |
C2 |
H14 |
107.911 |
|
C5 |
O11 |
H23 |
107.928 |
|
C6 |
C2 |
H14 |
107.911 |
|
C6 |
C3 |
H15 |
107.911 |
|
C6 |
O12 |
H24 |
107.928 |
|
O7 |
C1 |
H13 |
104.146 |
|
O8 |
C2 |
H14 |
104.146 |
|
O9 |
C3 |
H15 |
104.146 |
|
O10 |
C4 |
H16 |
104.146 |
|
O11 |
C5 |
H17 |
104.146 |
|
O12 |
C6 |
H18 |
104.146 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.