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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
B3LYP/STO-3G
Point group is D3d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3041 |
0.7529 |
0.2656 |
|
-1.3041 |
0.7529 |
0.2656 |
| C2 |
0.0000 |
-1.5058 |
0.2656 |
|
0.0000 |
-1.5058 |
0.2656 |
| C3 |
1.3041 |
0.7529 |
0.2656 |
|
1.3041 |
0.7529 |
0.2656 |
| C4 |
0.0000 |
1.5058 |
-0.2656 |
|
0.0000 |
1.5058 |
-0.2656 |
| C5 |
-1.3041 |
-0.7529 |
-0.2656 |
|
-1.3041 |
-0.7529 |
-0.2656 |
| C6 |
1.3041 |
-0.7529 |
-0.2656 |
|
1.3041 |
-0.7529 |
-0.2656 |
| O7 |
-2.5413 |
1.4672 |
-0.0489 |
|
-2.5413 |
1.4672 |
-0.0489 |
| O8 |
0.0000 |
-2.9344 |
-0.0489 |
|
0.0000 |
-2.9344 |
-0.0489 |
| O9 |
2.5413 |
1.4672 |
-0.0489 |
|
2.5413 |
1.4672 |
-0.0489 |
| O10 |
0.0000 |
2.9344 |
0.0489 |
|
0.0000 |
2.9344 |
0.0489 |
| O11 |
-2.5413 |
-1.4672 |
0.0489 |
|
-2.5413 |
-1.4672 |
0.0489 |
| O12 |
2.5413 |
-1.4672 |
0.0489 |
|
2.5413 |
-1.4672 |
0.0489 |
| H13 |
-1.2658 |
0.7308 |
1.3777 |
|
-1.2658 |
0.7308 |
1.3777 |
| H14 |
0.0000 |
-1.4617 |
1.3777 |
|
0.0000 |
-1.4617 |
1.3777 |
| H15 |
1.2658 |
0.7308 |
1.3777 |
|
1.2658 |
0.7308 |
1.3777 |
| H16 |
0.0000 |
1.4617 |
-1.3777 |
|
0.0000 |
1.4617 |
-1.3777 |
| H17 |
-1.2658 |
-0.7308 |
-1.3777 |
|
-1.2658 |
-0.7308 |
-1.3777 |
| H18 |
1.2658 |
-0.7308 |
-1.3777 |
|
1.2658 |
-0.7308 |
-1.3777 |
| H19 |
-2.5345 |
1.4633 |
-1.0772 |
|
-2.5345 |
1.4633 |
-1.0772 |
| H20 |
0.0000 |
-2.9266 |
-1.0772 |
|
0.0000 |
-2.9266 |
-1.0772 |
| H21 |
2.5345 |
1.4633 |
-1.0772 |
|
2.5345 |
1.4633 |
-1.0772 |
| H22 |
0.0000 |
2.9266 |
1.0772 |
|
0.0000 |
2.9266 |
1.0772 |
| H23 |
-2.5345 |
-1.4633 |
1.0772 |
|
-2.5345 |
-1.4633 |
1.0772 |
| H24 |
2.5345 |
-1.4633 |
1.0772 |
|
2.5345 |
-1.4633 |
1.0772 |
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 |
| 2.6081 |
2.6081 |
1.5967 |
1.5967 |
3.0581 |
1.4628 |
3.9237 |
3.9237 |
2.5508 |
2.5508 |
4.4455 |
1.1129 |
2.8003 |
2.8003 |
2.2143 |
2.2143 |
3.3921 |
1.9549 |
4.1283 |
4.1283 |
2.6616 |
2.6616 |
4.5061 |
| C2 |
2.6081 |
| 2.6081 |
3.0581 |
1.5967 |
1.5967 |
3.9237 |
1.4628 |
3.9237 |
4.4455 |
2.5508 |
2.5508 |
2.8003 |
1.1129 |
2.8003 |
3.3921 |
2.2143 |
2.2143 |
4.1283 |
1.9549 |
4.1283 |
4.5061 |
2.6616 |
2.6616 |
| C3 |
2.6081 |
2.6081 |
|
1.5967 |
3.0581 |
1.5967 |
3.9237 |
3.9237 |
1.4628 |
2.5508 |
4.4455 |
2.5508 |
2.8003 |
2.8003 |
1.1129 |
2.2143 |
3.3921 |
2.2143 |
4.1283 |
4.1283 |
1.9549 |
2.6616 |
4.5061 |
2.6616 |
| C4 |
1.5967 |
3.0581 |
1.5967 |
| 2.6081 |
2.6081 |
2.5508 |
4.4455 |
2.5508 |
1.4628 |
3.9237 |
3.9237 |
2.2143 |
3.3921 |
2.2143 |
1.1129 |
2.8003 |
2.8003 |
2.6616 |
4.5061 |
2.6616 |
1.9549 |
4.1283 |
4.1283 |
| C5 |
1.5967 |
1.5967 |
3.0581 |
2.6081 |
| 2.6081 |
2.5508 |
2.5508 |
4.4455 |
3.9237 |
1.4628 |
3.9237 |
2.2143 |
2.2143 |
3.3921 |
2.8003 |
1.1129 |
2.8003 |
2.6616 |
2.6616 |
4.5061 |
4.1283 |
1.9549 |
4.1283 |
| C6 |
3.0581 |
1.5967 |
1.5967 |
2.6081 |
2.6081 |
| 4.4455 |
2.5508 |
2.5508 |
3.9237 |
3.9237 |
1.4628 |
3.3921 |
2.2143 |
2.2143 |
2.8003 |
2.8003 |
1.1129 |
4.5061 |
2.6616 |
2.6616 |
4.1283 |
4.1283 |
1.9549 |
| O7 |
1.4628 |
3.9237 |
3.9237 |
2.5508 |
2.5508 |
4.4455 |
| 5.0825 |
5.0825 |
2.9360 |
2.9360 |
5.8696 |
2.0504 |
4.1317 |
4.1317 |
2.8677 |
2.8677 |
4.5925 |
1.0283 |
5.1789 |
5.1789 |
3.1394 |
3.1394 |
5.9682 |
| O8 |
3.9237 |
1.4628 |
3.9237 |
4.4455 |
2.5508 |
2.5508 |
5.0825 |
| 5.0825 |
5.8696 |
2.9360 |
2.9360 |
4.1317 |
2.0504 |
4.1317 |
4.5925 |
2.8677 |
2.8677 |
5.1789 |
1.0283 |
5.1789 |
5.9682 |
3.1394 |
3.1394 |
| O9 |
3.9237 |
3.9237 |
1.4628 |
2.5508 |
4.4455 |
2.5508 |
5.0825 |
5.0825 |
| 2.9360 |
5.8696 |
2.9360 |
4.1317 |
4.1317 |
2.0504 |
2.8677 |
4.5925 |
2.8677 |
5.1789 |
5.1789 |
1.0283 |
3.1394 |
5.9682 |
3.1394 |
| O10 |
2.5508 |
4.4455 |
2.5508 |
1.4628 |
3.9237 |
3.9237 |
2.9360 |
5.8696 |
2.9360 |
| 5.0825 |
5.0825 |
2.8677 |
4.5925 |
2.8677 |
2.0504 |
4.1317 |
4.1317 |
3.1394 |
5.9682 |
3.1394 |
1.0283 |
5.1789 |
5.1789 |
| O11 |
2.5508 |
2.5508 |
4.4455 |
3.9237 |
1.4628 |
3.9237 |
2.9360 |
2.9360 |
5.8696 |
5.0825 |
| 5.0825 |
2.8677 |
2.8677 |
4.5925 |
4.1317 |
2.0504 |
4.1317 |
3.1394 |
3.1394 |
5.9682 |
5.1789 |
1.0283 |
5.1789 |
| O12 |
4.4455 |
2.5508 |
2.5508 |
3.9237 |
3.9237 |
1.4628 |
5.8696 |
2.9360 |
2.9360 |
5.0825 |
5.0825 |
| 4.5925 |
2.8677 |
2.8677 |
4.1317 |
4.1317 |
2.0504 |
5.9682 |
3.1394 |
3.1394 |
5.1789 |
5.1789 |
1.0283 |
| H13 |
1.1129 |
2.8003 |
2.8003 |
2.2143 |
2.2143 |
3.3921 |
2.0504 |
4.1317 |
4.1317 |
2.8677 |
2.8677 |
4.5925 |
| 2.5317 |
2.5317 |
3.1190 |
3.1190 |
4.0172 |
2.8587 |
4.5832 |
4.5832 |
2.5523 |
2.5523 |
4.3985 |
| H14 |
2.8003 |
1.1129 |
2.8003 |
3.3921 |
2.2143 |
2.2143 |
4.1317 |
2.0504 |
4.1317 |
4.5925 |
2.8677 |
2.8677 |
2.5317 |
| 2.5317 |
4.0172 |
3.1190 |
3.1190 |
4.5832 |
2.8587 |
4.5832 |
4.3985 |
2.5523 |
2.5523 |
| H15 |
2.8003 |
2.8003 |
1.1129 |
2.2143 |
3.3921 |
2.2143 |
4.1317 |
4.1317 |
2.0504 |
2.8677 |
4.5925 |
2.8677 |
2.5317 |
2.5317 |
| 3.1190 |
4.0172 |
3.1190 |
4.5832 |
4.5832 |
2.8587 |
2.5523 |
4.3985 |
2.5523 |
| H16 |
2.2143 |
3.3921 |
2.2143 |
1.1129 |
2.8003 |
2.8003 |
2.8677 |
4.5925 |
2.8677 |
2.0504 |
4.1317 |
4.1317 |
3.1190 |
4.0172 |
3.1190 |
| 2.5317 |
2.5317 |
2.5523 |
4.3985 |
2.5523 |
2.8587 |
4.5832 |
4.5832 |
| H17 |
2.2143 |
2.2143 |
3.3921 |
2.8003 |
1.1129 |
2.8003 |
2.8677 |
2.8677 |
4.5925 |
4.1317 |
2.0504 |
4.1317 |
3.1190 |
3.1190 |
4.0172 |
2.5317 |
| 2.5317 |
2.5523 |
2.5523 |
4.3985 |
4.5832 |
2.8587 |
4.5832 |
| H18 |
3.3921 |
2.2143 |
2.2143 |
2.8003 |
2.8003 |
1.1129 |
4.5925 |
2.8677 |
2.8677 |
4.1317 |
4.1317 |
2.0504 |
4.0172 |
3.1190 |
3.1190 |
2.5317 |
2.5317 |
| 4.3985 |
2.5523 |
2.5523 |
4.5832 |
4.5832 |
2.8587 |
| H19 |
1.9549 |
4.1283 |
4.1283 |
2.6616 |
2.6616 |
4.5061 |
1.0283 |
5.1789 |
5.1789 |
3.1394 |
3.1394 |
5.9682 |
2.8587 |
4.5832 |
4.5832 |
2.5523 |
2.5523 |
4.3985 |
| 5.0690 |
5.0690 |
3.6341 |
3.6341 |
6.2371 |
| H20 |
4.1283 |
1.9549 |
4.1283 |
4.5061 |
2.6616 |
2.6616 |
5.1789 |
1.0283 |
5.1789 |
5.9682 |
3.1394 |
3.1394 |
4.5832 |
2.8587 |
4.5832 |
4.3985 |
2.5523 |
2.5523 |
5.0690 |
| 5.0690 |
6.2371 |
3.6341 |
3.6341 |
| H21 |
4.1283 |
4.1283 |
1.9549 |
2.6616 |
4.5061 |
2.6616 |
5.1789 |
5.1789 |
1.0283 |
3.1394 |
5.9682 |
3.1394 |
4.5832 |
4.5832 |
2.8587 |
2.5523 |
4.3985 |
2.5523 |
5.0690 |
5.0690 |
| 3.6341 |
6.2371 |
3.6341 |
| H22 |
2.6616 |
4.5061 |
2.6616 |
1.9549 |
4.1283 |
4.1283 |
3.1394 |
5.9682 |
3.1394 |
1.0283 |
5.1789 |
5.1789 |
2.5523 |
4.3985 |
2.5523 |
2.8587 |
4.5832 |
4.5832 |
3.6341 |
6.2371 |
3.6341 |
| 5.0690 |
5.0690 |
| H23 |
2.6616 |
2.6616 |
4.5061 |
4.1283 |
1.9549 |
4.1283 |
3.1394 |
3.1394 |
5.9682 |
5.1789 |
1.0283 |
5.1789 |
2.5523 |
2.5523 |
4.3985 |
4.5832 |
2.8587 |
4.5832 |
3.6341 |
3.6341 |
6.2371 |
5.0690 |
| 5.0690 |
| H24 |
4.5061 |
2.6616 |
2.6616 |
4.1283 |
4.1283 |
1.9549 |
5.9682 |
3.1394 |
3.1394 |
5.1789 |
5.1789 |
1.0283 |
4.3985 |
2.5523 |
2.5523 |
4.5832 |
4.5832 |
2.8587 |
6.2371 |
3.6341 |
3.6341 |
5.0690 |
5.0690 |
|
Maximum atom distance is 6.2371Å
between atoms H20 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C3 |
109.511 |
|
C1 |
C4 |
O10 |
112.890 |
|
C1 |
C5 |
C2 |
109.511 |
|
C1 |
C5 |
O11 |
112.890 |
|
C2 |
C5 |
O11 |
112.890 |
|
C2 |
C6 |
C3 |
109.511 |
|
C2 |
C6 |
O12 |
112.890 |
|
C3 |
C4 |
O10 |
112.890 |
|
C3 |
C6 |
O12 |
112.890 |
|
C4 |
C1 |
C5 |
109.511 |
|
C4 |
C1 |
O7 |
112.890 |
|
C4 |
C3 |
C6 |
109.511 |
|
C4 |
C3 |
O9 |
112.890 |
|
C5 |
C1 |
O7 |
112.890 |
|
C5 |
C2 |
C6 |
109.511 |
|
C5 |
C2 |
O8 |
112.890 |
|
C6 |
C2 |
O8 |
112.890 |
|
C6 |
C3 |
O9 |
112.890 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H16 |
108.283 |
|
C1 |
C5 |
H17 |
108.283 |
|
C1 |
O7 |
H19 |
101.983 |
|
C2 |
C5 |
H17 |
108.283 |
|
C2 |
C6 |
H18 |
108.283 |
|
C2 |
O8 |
H20 |
101.983 |
|
C3 |
C4 |
H16 |
108.283 |
|
C3 |
C6 |
H18 |
108.283 |
|
C3 |
O9 |
H21 |
101.983 |
|
C4 |
C1 |
H13 |
108.283 |
|
C4 |
C3 |
H15 |
108.283 |
|
C4 |
O10 |
H22 |
101.983 |
|
C5 |
C1 |
H13 |
108.283 |
|
C5 |
C2 |
H14 |
108.283 |
|
C5 |
O11 |
H23 |
101.983 |
|
C6 |
C2 |
H14 |
108.283 |
|
C6 |
C3 |
H15 |
108.283 |
|
C6 |
O12 |
H24 |
101.983 |
|
O7 |
C1 |
H13 |
104.690 |
|
O8 |
C2 |
H14 |
104.690 |
|
O9 |
C3 |
H15 |
104.690 |
|
O10 |
C4 |
H16 |
104.690 |
|
O11 |
C5 |
H17 |
104.690 |
|
O12 |
C6 |
H18 |
104.690 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.