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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
PBEPBEultrafine/6-31G*
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2717 |
0.7342 |
0.2490 |
|
-1.2717 |
0.7342 |
0.2490 |
| C2 |
0.0000 |
-1.4685 |
0.2490 |
|
0.0000 |
-1.4685 |
0.2490 |
| C3 |
1.2717 |
0.7342 |
0.2490 |
|
1.2717 |
0.7342 |
0.2490 |
| C4 |
0.0000 |
1.4685 |
-0.2490 |
|
0.0000 |
1.4685 |
-0.2490 |
| C5 |
-1.2717 |
-0.7342 |
-0.2490 |
|
-1.2717 |
-0.7342 |
-0.2490 |
| C6 |
1.2717 |
-0.7342 |
-0.2490 |
|
1.2717 |
-0.7342 |
-0.2490 |
| O7 |
-2.4704 |
1.4263 |
-0.0546 |
|
-2.4704 |
1.4263 |
-0.0546 |
| O8 |
0.0000 |
-2.8526 |
-0.0546 |
|
0.0000 |
-2.8526 |
-0.0546 |
| O9 |
2.4704 |
1.4263 |
-0.0546 |
|
2.4704 |
1.4263 |
-0.0546 |
| O10 |
0.0000 |
2.8526 |
0.0546 |
|
0.0000 |
2.8526 |
0.0546 |
| O11 |
-2.4704 |
-1.4263 |
0.0546 |
|
-2.4704 |
-1.4263 |
0.0546 |
| O12 |
2.4704 |
-1.4263 |
0.0546 |
|
2.4704 |
-1.4263 |
0.0546 |
| H13 |
-1.2462 |
0.7195 |
1.3603 |
|
-1.2462 |
0.7195 |
1.3603 |
| H14 |
0.0000 |
-1.4390 |
1.3603 |
|
0.0000 |
-1.4390 |
1.3603 |
| H15 |
1.2462 |
0.7195 |
1.3603 |
|
1.2462 |
0.7195 |
1.3603 |
| H16 |
0.0000 |
1.4390 |
-1.3603 |
|
0.0000 |
1.4390 |
-1.3603 |
| H17 |
-1.2462 |
-0.7195 |
-1.3603 |
|
-1.2462 |
-0.7195 |
-1.3603 |
| H18 |
1.2462 |
-0.7195 |
-1.3603 |
|
1.2462 |
-0.7195 |
-1.3603 |
| H19 |
-2.5426 |
1.4680 |
-1.0311 |
|
-2.5426 |
1.4680 |
-1.0311 |
| H20 |
0.0000 |
-2.9359 |
-1.0311 |
|
0.0000 |
-2.9359 |
-1.0311 |
| H21 |
2.5426 |
1.4680 |
-1.0311 |
|
2.5426 |
1.4680 |
-1.0311 |
| H22 |
0.0000 |
2.9359 |
1.0311 |
|
0.0000 |
2.9359 |
1.0311 |
| H23 |
-2.5426 |
-1.4680 |
1.0311 |
|
-2.5426 |
-1.4680 |
1.0311 |
| H24 |
2.5426 |
-1.4680 |
1.0311 |
|
2.5426 |
-1.4680 |
1.0311 |
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 |
| 2.5435 |
2.5435 |
1.5506 |
1.5506 |
2.9789 |
1.4170 |
3.8177 |
3.8177 |
2.4784 |
2.4784 |
4.3254 |
1.1117 |
2.7523 |
2.7523 |
2.1688 |
2.1688 |
3.3231 |
1.9473 |
4.0898 |
4.0898 |
2.6602 |
2.6602 |
4.4733 |
| C2 |
2.5435 |
| 2.5435 |
2.9789 |
1.5506 |
1.5506 |
3.8177 |
1.4170 |
3.8177 |
4.3254 |
2.4784 |
2.4784 |
2.7523 |
1.1117 |
2.7523 |
3.3231 |
2.1688 |
2.1688 |
4.0898 |
1.9473 |
4.0898 |
4.4733 |
2.6602 |
2.6602 |
| C3 |
2.5435 |
2.5435 |
|
1.5506 |
2.9789 |
1.5506 |
3.8177 |
3.8177 |
1.4170 |
2.4784 |
4.3254 |
2.4784 |
2.7523 |
2.7523 |
1.1117 |
2.1688 |
3.3231 |
2.1688 |
4.0898 |
4.0898 |
1.9473 |
2.6602 |
4.4733 |
2.6602 |
| C4 |
1.5506 |
2.9789 |
1.5506 |
| 2.5435 |
2.5435 |
2.4784 |
4.3254 |
2.4784 |
1.4170 |
3.8177 |
3.8177 |
2.1688 |
3.3231 |
2.1688 |
1.1117 |
2.7523 |
2.7523 |
2.6602 |
4.4733 |
2.6602 |
1.9473 |
4.0898 |
4.0898 |
| C5 |
1.5506 |
1.5506 |
2.9789 |
2.5435 |
| 2.5435 |
2.4784 |
2.4784 |
4.3254 |
3.8177 |
1.4170 |
3.8177 |
2.1688 |
2.1688 |
3.3231 |
2.7523 |
1.1117 |
2.7523 |
2.6602 |
2.6602 |
4.4733 |
4.0898 |
1.9473 |
4.0898 |
| C6 |
2.9789 |
1.5506 |
1.5506 |
2.5435 |
2.5435 |
| 4.3254 |
2.4784 |
2.4784 |
3.8177 |
3.8177 |
1.4170 |
3.3231 |
2.1688 |
2.1688 |
2.7523 |
2.7523 |
1.1117 |
4.4733 |
2.6602 |
2.6602 |
4.0898 |
4.0898 |
1.9473 |
| O7 |
1.4170 |
3.8177 |
3.8177 |
2.4784 |
2.4784 |
4.3254 |
| 4.9408 |
4.9408 |
2.8547 |
2.8547 |
5.7062 |
2.0000 |
4.0391 |
4.0391 |
2.7942 |
2.7942 |
4.4858 |
0.9800 |
5.1074 |
5.1074 |
3.0920 |
3.0920 |
5.8895 |
| O8 |
3.8177 |
1.4170 |
3.8177 |
4.3254 |
2.4784 |
2.4784 |
4.9408 |
| 4.9408 |
5.7062 |
2.8547 |
2.8547 |
4.0391 |
2.0000 |
4.0391 |
4.4858 |
2.7942 |
2.7942 |
5.1074 |
0.9800 |
5.1074 |
5.8895 |
3.0920 |
3.0920 |
| O9 |
3.8177 |
3.8177 |
1.4170 |
2.4784 |
4.3254 |
2.4784 |
4.9408 |
4.9408 |
| 2.8547 |
5.7062 |
2.8547 |
4.0391 |
4.0391 |
2.0000 |
2.7942 |
4.4858 |
2.7942 |
5.1074 |
5.1074 |
0.9800 |
3.0920 |
5.8895 |
3.0920 |
| O10 |
2.4784 |
4.3254 |
2.4784 |
1.4170 |
3.8177 |
3.8177 |
2.8547 |
5.7062 |
2.8547 |
| 4.9408 |
4.9408 |
2.7942 |
4.4858 |
2.7942 |
2.0000 |
4.0391 |
4.0391 |
3.0920 |
5.8895 |
3.0920 |
0.9800 |
5.1074 |
5.1074 |
| O11 |
2.4784 |
2.4784 |
4.3254 |
3.8177 |
1.4170 |
3.8177 |
2.8547 |
2.8547 |
5.7062 |
4.9408 |
| 4.9408 |
2.7942 |
2.7942 |
4.4858 |
4.0391 |
2.0000 |
4.0391 |
3.0920 |
3.0920 |
5.8895 |
5.1074 |
0.9800 |
5.1074 |
| O12 |
4.3254 |
2.4784 |
2.4784 |
3.8177 |
3.8177 |
1.4170 |
5.7062 |
2.8547 |
2.8547 |
4.9408 |
4.9408 |
| 4.4858 |
2.7942 |
2.7942 |
4.0391 |
4.0391 |
2.0000 |
5.8895 |
3.0920 |
3.0920 |
5.1074 |
5.1074 |
0.9800 |
| H13 |
1.1117 |
2.7523 |
2.7523 |
2.1688 |
2.1688 |
3.3231 |
2.0000 |
4.0391 |
4.0391 |
2.7942 |
2.7942 |
4.4858 |
| 2.4924 |
2.4924 |
3.0777 |
3.0777 |
3.9603 |
2.8213 |
4.5424 |
4.5424 |
2.5640 |
2.5640 |
4.3873 |
| H14 |
2.7523 |
1.1117 |
2.7523 |
3.3231 |
2.1688 |
2.1688 |
4.0391 |
2.0000 |
4.0391 |
4.4858 |
2.7942 |
2.7942 |
2.4924 |
| 2.4924 |
3.9603 |
3.0777 |
3.0777 |
4.5425 |
2.8213 |
4.5425 |
4.3873 |
2.5640 |
2.5640 |
| H15 |
2.7523 |
2.7523 |
1.1117 |
2.1688 |
3.3231 |
2.1688 |
4.0391 |
4.0391 |
2.0000 |
2.7942 |
4.4858 |
2.7942 |
2.4924 |
2.4924 |
| 3.0777 |
3.9603 |
3.0777 |
4.5424 |
4.5424 |
2.8213 |
2.5640 |
4.3873 |
2.5640 |
| H16 |
2.1688 |
3.3231 |
2.1688 |
1.1117 |
2.7523 |
2.7523 |
2.7942 |
4.4858 |
2.7942 |
2.0000 |
4.0391 |
4.0391 |
3.0777 |
3.9603 |
3.0777 |
| 2.4924 |
2.4924 |
2.5640 |
4.3873 |
2.5640 |
2.8213 |
4.5425 |
4.5425 |
| H17 |
2.1688 |
2.1688 |
3.3231 |
2.7523 |
1.1117 |
2.7523 |
2.7942 |
2.7942 |
4.4858 |
4.0391 |
2.0000 |
4.0391 |
3.0777 |
3.0777 |
3.9603 |
2.4924 |
| 2.4924 |
2.5640 |
2.5640 |
4.3873 |
4.5424 |
2.8213 |
4.5424 |
| H18 |
3.3231 |
2.1688 |
2.1688 |
2.7523 |
2.7523 |
1.1117 |
4.4858 |
2.7942 |
2.7942 |
4.0391 |
4.0391 |
2.0000 |
3.9603 |
3.0777 |
3.0777 |
2.4924 |
2.4924 |
| 4.3873 |
2.5640 |
2.5640 |
4.5424 |
4.5424 |
2.8213 |
| H19 |
1.9473 |
4.0898 |
4.0898 |
2.6602 |
2.6602 |
4.4733 |
0.9800 |
5.1074 |
5.1074 |
3.0920 |
3.0920 |
5.8895 |
2.8213 |
4.5425 |
4.5424 |
2.5640 |
2.5640 |
4.3873 |
| 5.0852 |
5.0852 |
3.5878 |
3.5878 |
6.2235 |
| H20 |
4.0898 |
1.9473 |
4.0898 |
4.4733 |
2.6602 |
2.6602 |
5.1074 |
0.9800 |
5.1074 |
5.8895 |
3.0920 |
3.0920 |
4.5424 |
2.8213 |
4.5424 |
4.3873 |
2.5640 |
2.5640 |
5.0852 |
| 5.0852 |
6.2235 |
3.5878 |
3.5878 |
| H21 |
4.0898 |
4.0898 |
1.9473 |
2.6602 |
4.4733 |
2.6602 |
5.1074 |
5.1074 |
0.9800 |
3.0920 |
5.8895 |
3.0920 |
4.5424 |
4.5425 |
2.8213 |
2.5640 |
4.3873 |
2.5640 |
5.0852 |
5.0852 |
| 3.5878 |
6.2235 |
3.5878 |
| H22 |
2.6602 |
4.4733 |
2.6602 |
1.9473 |
4.0898 |
4.0898 |
3.0920 |
5.8895 |
3.0920 |
0.9800 |
5.1074 |
5.1074 |
2.5640 |
4.3873 |
2.5640 |
2.8213 |
4.5424 |
4.5424 |
3.5878 |
6.2235 |
3.5878 |
| 5.0852 |
5.0852 |
| H23 |
2.6602 |
2.6602 |
4.4733 |
4.0898 |
1.9473 |
4.0898 |
3.0920 |
3.0920 |
5.8895 |
5.1074 |
0.9800 |
5.1074 |
2.5640 |
2.5640 |
4.3873 |
4.5425 |
2.8213 |
4.5424 |
3.5878 |
3.5878 |
6.2235 |
5.0852 |
| 5.0852 |
| H24 |
4.4733 |
2.6602 |
2.6602 |
4.0898 |
4.0898 |
1.9473 |
5.8895 |
3.0920 |
3.0920 |
5.1074 |
5.1074 |
0.9800 |
4.3873 |
2.5640 |
2.5640 |
4.5425 |
4.5424 |
2.8213 |
6.2235 |
3.5878 |
3.5878 |
5.0852 |
5.0852 |
|
Maximum atom distance is 6.2235Å
between atoms H19 and H24.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
110.200 |
|
C1 |
C4 |
O10 |
113.185 |
|
C1 |
C5 |
C2 |
110.200 |
|
C1 |
C5 |
O11 |
113.185 |
|
C2 |
C5 |
O11 |
113.185 |
|
C2 |
C6 |
C3 |
110.200 |
|
C2 |
C6 |
O12 |
113.185 |
|
C3 |
C4 |
O10 |
113.185 |
|
C3 |
C6 |
O12 |
113.185 |
|
C4 |
C1 |
C5 |
110.200 |
|
C4 |
C1 |
O7 |
113.185 |
|
C4 |
C3 |
C6 |
110.200 |
|
C4 |
C3 |
O9 |
113.185 |
|
C5 |
C1 |
O7 |
113.185 |
|
C5 |
C2 |
C6 |
110.200 |
|
C5 |
C2 |
O8 |
113.185 |
|
C6 |
C2 |
O8 |
113.185 |
|
C6 |
C3 |
O9 |
113.185 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H16 |
107.967 |
|
C1 |
C5 |
H17 |
107.967 |
|
C1 |
O7 |
H19 |
107.252 |
|
C2 |
C5 |
H17 |
107.967 |
|
C2 |
C6 |
H18 |
107.967 |
|
C2 |
O8 |
H20 |
107.252 |
|
C3 |
C4 |
H16 |
107.967 |
|
C3 |
C6 |
H18 |
107.967 |
|
C3 |
O9 |
H21 |
107.252 |
|
C4 |
C1 |
H13 |
107.967 |
|
C4 |
C3 |
H15 |
107.967 |
|
C4 |
O10 |
H22 |
107.252 |
|
C5 |
C1 |
H13 |
107.967 |
|
C5 |
C2 |
H14 |
107.967 |
|
C5 |
O11 |
H23 |
107.252 |
|
C6 |
C2 |
H14 |
107.967 |
|
C6 |
C3 |
H15 |
107.967 |
|
C6 |
O12 |
H24 |
107.252 |
|
O7 |
C1 |
H13 |
103.893 |
|
O8 |
C2 |
H14 |
103.893 |
|
O9 |
C3 |
H15 |
103.893 |
|
O10 |
C4 |
H16 |
103.893 |
|
O11 |
C5 |
H17 |
103.893 |
|
O12 |
C6 |
H18 |
103.893 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.