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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
TPSSh/cc-pVDZ
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2656 |
0.7307 |
0.2469 |
|
-1.2656 |
0.7307 |
0.2469 |
| C2 |
0.0000 |
-1.4614 |
0.2469 |
|
0.0000 |
-1.4614 |
0.2469 |
| C3 |
1.2656 |
0.7307 |
0.2469 |
|
1.2656 |
0.7307 |
0.2469 |
| C4 |
0.0000 |
1.4614 |
-0.2469 |
|
0.0000 |
1.4614 |
-0.2469 |
| C5 |
-1.2656 |
-0.7307 |
-0.2469 |
|
-1.2656 |
-0.7307 |
-0.2469 |
| C6 |
1.2656 |
-0.7307 |
-0.2469 |
|
1.2656 |
-0.7307 |
-0.2469 |
| O7 |
-2.4597 |
1.4201 |
-0.0707 |
|
-2.4597 |
1.4201 |
-0.0707 |
| O8 |
0.0000 |
-2.8402 |
-0.0707 |
|
0.0000 |
-2.8402 |
-0.0707 |
| O9 |
2.4597 |
1.4201 |
-0.0707 |
|
2.4597 |
1.4201 |
-0.0707 |
| O10 |
0.0000 |
2.8402 |
0.0707 |
|
0.0000 |
2.8402 |
0.0707 |
| O11 |
-2.4597 |
-1.4201 |
0.0707 |
|
-2.4597 |
-1.4201 |
0.0707 |
| O12 |
2.4597 |
-1.4201 |
0.0707 |
|
2.4597 |
-1.4201 |
0.0707 |
| H13 |
-1.2498 |
0.7216 |
1.3547 |
|
-1.2498 |
0.7216 |
1.3547 |
| H14 |
0.0000 |
-1.4432 |
1.3547 |
|
0.0000 |
-1.4432 |
1.3547 |
| H15 |
1.2498 |
0.7216 |
1.3547 |
|
1.2498 |
0.7216 |
1.3547 |
| H16 |
0.0000 |
1.4432 |
-1.3547 |
|
0.0000 |
1.4432 |
-1.3547 |
| H17 |
-1.2498 |
-0.7216 |
-1.3547 |
|
-1.2498 |
-0.7216 |
-1.3547 |
| H18 |
1.2498 |
-0.7216 |
-1.3547 |
|
1.2498 |
-0.7216 |
-1.3547 |
| H19 |
-2.5267 |
1.4588 |
-1.0402 |
|
-2.5267 |
1.4588 |
-1.0402 |
| H20 |
0.0000 |
-2.9176 |
-1.0402 |
|
0.0000 |
-2.9176 |
-1.0402 |
| H21 |
2.5267 |
1.4588 |
-1.0402 |
|
2.5267 |
1.4588 |
-1.0402 |
| H22 |
0.0000 |
2.9176 |
1.0402 |
|
0.0000 |
2.9176 |
1.0402 |
| H23 |
-2.5267 |
-1.4588 |
1.0402 |
|
-2.5267 |
-1.4588 |
1.0402 |
| H24 |
2.5267 |
-1.4588 |
1.0402 |
|
2.5267 |
-1.4588 |
1.0402 |
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 |
| 2.5312 |
2.5312 |
1.5426 |
1.5426 |
2.9642 |
1.4149 |
3.8018 |
3.8018 |
2.4663 |
2.4663 |
4.3052 |
1.1079 |
2.7486 |
2.7486 |
2.1620 |
2.1620 |
3.3169 |
1.9435 |
4.0704 |
4.0704 |
2.6483 |
2.6483 |
4.4502 |
| C2 |
2.5312 |
| 2.5312 |
2.9642 |
1.5426 |
1.5426 |
3.8018 |
1.4149 |
3.8018 |
4.3052 |
2.4663 |
2.4663 |
2.7486 |
1.1079 |
2.7486 |
3.3169 |
2.1620 |
2.1620 |
4.0704 |
1.9435 |
4.0704 |
4.4502 |
2.6483 |
2.6483 |
| C3 |
2.5312 |
2.5312 |
|
1.5426 |
2.9642 |
1.5426 |
3.8018 |
3.8018 |
1.4149 |
2.4663 |
4.3052 |
2.4663 |
2.7486 |
2.7486 |
1.1079 |
2.1620 |
3.3169 |
2.1620 |
4.0704 |
4.0704 |
1.9435 |
2.6483 |
4.4502 |
2.6483 |
| C4 |
1.5426 |
2.9642 |
1.5426 |
| 2.5312 |
2.5312 |
2.4663 |
4.3052 |
2.4663 |
1.4149 |
3.8018 |
3.8018 |
2.1620 |
3.3169 |
2.1620 |
1.1079 |
2.7486 |
2.7486 |
2.6483 |
4.4502 |
2.6483 |
1.9435 |
4.0704 |
4.0704 |
| C5 |
1.5426 |
1.5426 |
2.9642 |
2.5312 |
| 2.5312 |
2.4663 |
2.4663 |
4.3052 |
3.8018 |
1.4149 |
3.8018 |
2.1620 |
2.1620 |
3.3169 |
2.7486 |
1.1079 |
2.7486 |
2.6483 |
2.6483 |
4.4502 |
4.0704 |
1.9435 |
4.0704 |
| C6 |
2.9642 |
1.5426 |
1.5426 |
2.5312 |
2.5312 |
| 4.3052 |
2.4663 |
2.4663 |
3.8018 |
3.8018 |
1.4149 |
3.3169 |
2.1620 |
2.1620 |
2.7486 |
2.7486 |
1.1079 |
4.4502 |
2.6483 |
2.6483 |
4.0704 |
4.0704 |
1.9435 |
| O7 |
1.4149 |
3.8018 |
3.8018 |
2.4663 |
2.4663 |
4.3052 |
| 4.9193 |
4.9193 |
2.8437 |
2.8437 |
5.6821 |
1.9958 |
4.0348 |
4.0348 |
2.7747 |
2.7747 |
4.4717 |
0.9726 |
5.0799 |
5.0799 |
3.0865 |
3.0865 |
5.8639 |
| O8 |
3.8018 |
1.4149 |
3.8018 |
4.3052 |
2.4663 |
2.4663 |
4.9193 |
| 4.9193 |
5.6821 |
2.8437 |
2.8437 |
4.0348 |
1.9958 |
4.0348 |
4.4717 |
2.7747 |
2.7747 |
5.0799 |
0.9726 |
5.0799 |
5.8639 |
3.0865 |
3.0865 |
| O9 |
3.8018 |
3.8018 |
1.4149 |
2.4663 |
4.3052 |
2.4663 |
4.9193 |
4.9193 |
| 2.8437 |
5.6821 |
2.8437 |
4.0348 |
4.0348 |
1.9958 |
2.7747 |
4.4717 |
2.7747 |
5.0799 |
5.0799 |
0.9726 |
3.0865 |
5.8639 |
3.0865 |
| O10 |
2.4663 |
4.3052 |
2.4663 |
1.4149 |
3.8018 |
3.8018 |
2.8437 |
5.6821 |
2.8437 |
| 4.9193 |
4.9193 |
2.7747 |
4.4717 |
2.7747 |
1.9958 |
4.0348 |
4.0348 |
3.0865 |
5.8639 |
3.0865 |
0.9726 |
5.0799 |
5.0799 |
| O11 |
2.4663 |
2.4663 |
4.3052 |
3.8018 |
1.4149 |
3.8018 |
2.8437 |
2.8437 |
5.6821 |
4.9193 |
| 4.9193 |
2.7747 |
2.7747 |
4.4717 |
4.0348 |
1.9958 |
4.0348 |
3.0865 |
3.0865 |
5.8639 |
5.0799 |
0.9726 |
5.0799 |
| O12 |
4.3052 |
2.4663 |
2.4663 |
3.8018 |
3.8018 |
1.4149 |
5.6821 |
2.8437 |
2.8437 |
4.9193 |
4.9193 |
| 4.4717 |
2.7747 |
2.7747 |
4.0348 |
4.0348 |
1.9958 |
5.8639 |
3.0865 |
3.0865 |
5.0799 |
5.0799 |
0.9726 |
| H13 |
1.1079 |
2.7486 |
2.7486 |
2.1620 |
2.1620 |
3.3169 |
1.9958 |
4.0348 |
4.0348 |
2.7747 |
2.7747 |
4.4717 |
| 2.4997 |
2.4997 |
3.0697 |
3.0697 |
3.9588 |
2.8123 |
4.5322 |
4.5322 |
2.5462 |
2.5462 |
4.3721 |
| H14 |
2.7486 |
1.1079 |
2.7486 |
3.3169 |
2.1620 |
2.1620 |
4.0348 |
1.9958 |
4.0348 |
4.4717 |
2.7747 |
2.7747 |
2.4997 |
| 2.4997 |
3.9588 |
3.0697 |
3.0697 |
4.5322 |
2.8123 |
4.5322 |
4.3721 |
2.5462 |
2.5462 |
| H15 |
2.7486 |
2.7486 |
1.1079 |
2.1620 |
3.3169 |
2.1620 |
4.0348 |
4.0348 |
1.9958 |
2.7747 |
4.4717 |
2.7747 |
2.4997 |
2.4997 |
| 3.0697 |
3.9588 |
3.0697 |
4.5322 |
4.5322 |
2.8123 |
2.5462 |
4.3721 |
2.5462 |
| H16 |
2.1620 |
3.3169 |
2.1620 |
1.1079 |
2.7486 |
2.7486 |
2.7747 |
4.4717 |
2.7747 |
1.9958 |
4.0348 |
4.0348 |
3.0697 |
3.9588 |
3.0697 |
| 2.4997 |
2.4997 |
2.5462 |
4.3721 |
2.5462 |
2.8123 |
4.5322 |
4.5322 |
| H17 |
2.1620 |
2.1620 |
3.3169 |
2.7486 |
1.1079 |
2.7486 |
2.7747 |
2.7747 |
4.4717 |
4.0348 |
1.9958 |
4.0348 |
3.0697 |
3.0697 |
3.9588 |
2.4997 |
| 2.4997 |
2.5462 |
2.5462 |
4.3721 |
4.5322 |
2.8123 |
4.5322 |
| H18 |
3.3169 |
2.1620 |
2.1620 |
2.7486 |
2.7486 |
1.1079 |
4.4717 |
2.7747 |
2.7747 |
4.0348 |
4.0348 |
1.9958 |
3.9588 |
3.0697 |
3.0697 |
2.4997 |
2.4997 |
| 4.3721 |
2.5462 |
2.5462 |
4.5322 |
4.5322 |
2.8123 |
| H19 |
1.9435 |
4.0704 |
4.0704 |
2.6483 |
2.6483 |
4.4502 |
0.9726 |
5.0799 |
5.0799 |
3.0865 |
3.0865 |
5.8639 |
2.8123 |
4.5322 |
4.5322 |
2.5462 |
2.5462 |
4.3721 |
| 5.0534 |
5.0534 |
3.5833 |
3.5833 |
6.1949 |
| H20 |
4.0704 |
1.9435 |
4.0704 |
4.4502 |
2.6483 |
2.6483 |
5.0799 |
0.9726 |
5.0799 |
5.8639 |
3.0865 |
3.0865 |
4.5322 |
2.8123 |
4.5322 |
4.3721 |
2.5462 |
2.5462 |
5.0534 |
| 5.0534 |
6.1949 |
3.5833 |
3.5833 |
| H21 |
4.0704 |
4.0704 |
1.9435 |
2.6483 |
4.4502 |
2.6483 |
5.0799 |
5.0799 |
0.9726 |
3.0865 |
5.8639 |
3.0865 |
4.5322 |
4.5322 |
2.8123 |
2.5462 |
4.3721 |
2.5462 |
5.0534 |
5.0534 |
| 3.5833 |
6.1949 |
3.5833 |
| H22 |
2.6483 |
4.4502 |
2.6483 |
1.9435 |
4.0704 |
4.0704 |
3.0865 |
5.8639 |
3.0865 |
0.9726 |
5.0799 |
5.0799 |
2.5462 |
4.3721 |
2.5462 |
2.8123 |
4.5322 |
4.5322 |
3.5833 |
6.1949 |
3.5833 |
| 5.0534 |
5.0534 |
| H23 |
2.6483 |
2.6483 |
4.4502 |
4.0704 |
1.9435 |
4.0704 |
3.0865 |
3.0865 |
5.8639 |
5.0799 |
0.9726 |
5.0799 |
2.5462 |
2.5462 |
4.3721 |
4.5322 |
2.8123 |
4.5322 |
3.5833 |
3.5833 |
6.1949 |
5.0534 |
| 5.0534 |
| H24 |
4.4502 |
2.6483 |
2.6483 |
4.0704 |
4.0704 |
1.9435 |
5.8639 |
3.0865 |
3.0865 |
5.0799 |
5.0799 |
0.9726 |
4.3721 |
2.5462 |
2.5462 |
4.5322 |
4.5322 |
2.8123 |
6.1949 |
3.5833 |
3.5833 |
5.0534 |
5.0534 |
|
Maximum atom distance is 6.1949Å
between atoms H19 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
110.260 |
|
C1 |
C4 |
O10 |
112.939 |
|
C1 |
C5 |
C2 |
110.260 |
|
C1 |
C5 |
O11 |
112.939 |
|
C2 |
C5 |
O11 |
112.939 |
|
C2 |
C6 |
C3 |
110.260 |
|
C2 |
C6 |
O12 |
112.939 |
|
C3 |
C4 |
O10 |
112.939 |
|
C3 |
C6 |
O12 |
112.939 |
|
C4 |
C1 |
C5 |
110.260 |
|
C4 |
C1 |
O7 |
112.939 |
|
C4 |
C3 |
C6 |
110.260 |
|
C4 |
C3 |
O9 |
112.939 |
|
C5 |
C1 |
O7 |
112.939 |
|
C5 |
C2 |
C6 |
110.260 |
|
C5 |
C2 |
O8 |
112.939 |
|
C6 |
C2 |
O8 |
112.939 |
|
C6 |
C3 |
O9 |
112.939 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H16 |
108.198 |
|
C1 |
C5 |
H17 |
108.198 |
|
C1 |
O7 |
H19 |
107.535 |
|
C2 |
C5 |
H17 |
108.198 |
|
C2 |
C6 |
H18 |
108.198 |
|
C2 |
O8 |
H20 |
107.535 |
|
C3 |
C4 |
H16 |
108.198 |
|
C3 |
C6 |
H18 |
108.198 |
|
C3 |
O9 |
H21 |
107.535 |
|
C4 |
C1 |
H13 |
108.198 |
|
C4 |
C3 |
H15 |
108.198 |
|
C4 |
O10 |
H22 |
107.535 |
|
C5 |
C1 |
H13 |
108.198 |
|
C5 |
C2 |
H14 |
108.198 |
|
C5 |
O11 |
H23 |
107.535 |
|
C6 |
C2 |
H14 |
108.198 |
|
C6 |
C3 |
H15 |
108.198 |
|
C6 |
O12 |
H24 |
107.535 |
|
O7 |
C1 |
H13 |
103.912 |
|
O8 |
C2 |
H14 |
103.911 |
|
O9 |
C3 |
H15 |
103.912 |
|
O10 |
C4 |
H16 |
103.911 |
|
O11 |
C5 |
H17 |
103.912 |
|
O12 |
C6 |
H18 |
103.912 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.