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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.
picture of Inositol
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.