return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

MP2/Def2TZVPP


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2566 0.7255 0.2459   -1.2566 0.7255 0.2459
C2 0.0000 -1.4510 0.2459   0.0000 -1.4510 0.2459
C3 1.2566 0.7255 0.2459   1.2566 0.7255 0.2459
C4 0.0000 1.4510 -0.2459   0.0000 1.4510 -0.2459
C5 -1.2566 -0.7255 -0.2459   -1.2566 -0.7255 -0.2459
C6 1.2566 -0.7255 -0.2459   1.2566 -0.7255 -0.2459
O7 -2.4469 1.4127 -0.0754   -2.4469 1.4127 -0.0754
O8 0.0000 -2.8255 -0.0754   0.0000 -2.8255 -0.0754
O9 2.4469 1.4127 -0.0754   2.4469 1.4127 -0.0754
O10 0.0000 2.8255 0.0754   0.0000 2.8255 0.0754
O11 -2.4469 -1.4127 0.0754   -2.4469 -1.4127 0.0754
O12 2.4469 -1.4127 0.0754   2.4469 -1.4127 0.0754
H13 -1.2401 0.7160 1.3414   -1.2401 0.7160 1.3414
H14 0.0000 -1.4320 1.3414   0.0000 -1.4320 1.3414
H15 1.2401 0.7160 1.3414   1.2401 0.7160 1.3414
H16 0.0000 1.4320 -1.3414   0.0000 1.4320 -1.3414
H17 -1.2401 -0.7160 -1.3414   -1.2401 -0.7160 -1.3414
H18 1.2401 -0.7160 -1.3414   1.2401 -0.7160 -1.3414
H19 -2.5223 1.4563 -1.0340   -2.5223 1.4563 -1.0340
H20 0.0000 -2.9125 -1.0340   0.0000 -2.9125 -1.0340
H21 2.5223 1.4563 -1.0340   2.5223 1.4563 -1.0340
H22 0.0000 2.9125 1.0340   0.0000 2.9125 1.0340
H23 -2.5223 -1.4563 1.0340   -2.5223 -1.4563 1.0340
H24 2.5223 -1.4563 1.0340   2.5223 -1.4563 1.0340
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 2.5132 2.5132 1.5320 1.5320 2.9433 1.4115 3.7804 3.7804 2.4532 2.4532 4.2799 1.0957 2.7265 2.7265 2.1442 2.1442 3.2910 1.9428 4.0562 4.0562 2.6426 2.6426 4.4341
C2 2.5132 2.5132 2.9433 1.5320 1.5320 3.7804 1.4115 3.7804 4.2799 2.4532 2.4532 2.7265 1.0957 2.7265 3.2910 2.1442 2.1442 4.0562 1.9428 4.0562 4.4341 2.6426 2.6426
C3 2.5132 2.5132 1.5320 2.9433 1.5320 3.7804 3.7804 1.4115 2.4532 4.2799 2.4532 2.7265 2.7265 1.0957 2.1442 3.2910 2.1442 4.0562 4.0562 1.9428 2.6426 4.4341 2.6426
C4 1.5320 2.9433 1.5320 2.5132 2.5132 2.4532 4.2799 2.4532 1.4115 3.7804 3.7804 2.1442 3.2910 2.1442 1.0957 2.7265 2.7265 2.6426 4.4341 2.6426 1.9428 4.0562 4.0562
C5 1.5320 1.5320 2.9433 2.5132 2.5132 2.4532 2.4532 4.2799 3.7804 1.4115 3.7804 2.1442 2.1442 3.2910 2.7265 1.0957 2.7265 2.6426 2.6426 4.4341 4.0562 1.9428 4.0562
C6 2.9433 1.5320 1.5320 2.5132 2.5132 4.2799 2.4532 2.4532 3.7804 3.7804 1.4115 3.2910 2.1442 2.1442 2.7265 2.7265 1.0957 4.4341 2.6426 2.6426 4.0562 4.0562 1.9428
O7 1.4115 3.7804 3.7804 2.4532 2.4532 4.2799 4.8939 4.8939 2.8295 2.8295 5.6530 1.9873 4.0109 4.0109 2.7551 2.7551 4.4417 0.9626 5.0611 5.0611 3.0770 3.0770 5.8443
O8 3.7804 1.4115 3.7804 4.2799 2.4532 2.4532 4.8939 4.8939 5.6530 2.8295 2.8295 4.0109 1.9873 4.0109 4.4417 2.7551 2.7551 5.0611 0.9626 5.0611 5.8443 3.0770 3.0770
O9 3.7804 3.7804 1.4115 2.4532 4.2799 2.4532 4.8939 4.8939 2.8295 5.6530 2.8295 4.0109 4.0109 1.9873 2.7551 4.4417 2.7551 5.0611 5.0611 0.9626 3.0770 5.8443 3.0770
O10 2.4532 4.2799 2.4532 1.4115 3.7804 3.7804 2.8295 5.6530 2.8295 4.8939 4.8939 2.7551 4.4417 2.7551 1.9873 4.0109 4.0109 3.0770 5.8443 3.0770 0.9626 5.0611 5.0611
O11 2.4532 2.4532 4.2799 3.7804 1.4115 3.7804 2.8295 2.8295 5.6530 4.8939 4.8939 2.7551 2.7551 4.4417 4.0109 1.9873 4.0109 3.0770 3.0770 5.8443 5.0611 0.9626 5.0611
O12 4.2799 2.4532 2.4532 3.7804 3.7804 1.4115 5.6530 2.8295 2.8295 4.8939 4.8939 4.4417 2.7551 2.7551 4.0109 4.0109 1.9873 5.8443 3.0770 3.0770 5.0611 5.0611 0.9626
H13 1.0957 2.7265 2.7265 2.1442 2.1442 3.2910 1.9873 4.0109 4.0109 2.7551 2.7551 4.4417 2.4802 2.4802 3.0410 3.0410 3.9242 2.7991 4.5107 4.5107 2.5411 2.5411 4.3553
H14 2.7265 1.0957 2.7265 3.2910 2.1442 2.1442 4.0109 1.9873 4.0109 4.4417 2.7551 2.7551 2.4802 2.4802 3.9242 3.0410 3.0410 4.5107 2.7991 4.5107 4.3553 2.5411 2.5411
H15 2.7265 2.7265 1.0957 2.1442 3.2910 2.1442 4.0109 4.0109 1.9873 2.7551 4.4417 2.7551 2.4802 2.4802 3.0410 3.9242 3.0410 4.5107 4.5107 2.7991 2.5411 4.3553 2.5411
H16 2.1442 3.2910 2.1442 1.0957 2.7265 2.7265 2.7551 4.4417 2.7551 1.9873 4.0109 4.0109 3.0410 3.9242 3.0410 2.4802 2.4802 2.5411 4.3553 2.5411 2.7991 4.5107 4.5107
H17 2.1442 2.1442 3.2910 2.7265 1.0957 2.7265 2.7551 2.7551 4.4417 4.0109 1.9873 4.0109 3.0410 3.0410 3.9242 2.4802 2.4802 2.5411 2.5411 4.3553 4.5107 2.7991 4.5107
H18 3.2910 2.1442 2.1442 2.7265 2.7265 1.0957 4.4417 2.7551 2.7551 4.0109 4.0109 1.9873 3.9242 3.0410 3.0410 2.4802 2.4802 4.3553 2.5411 2.5411 4.5107 4.5107 2.7991
H19 1.9428 4.0562 4.0562 2.6426 2.6426 4.4341 0.9626 5.0611 5.0611 3.0770 3.0770 5.8443 2.7991 4.5107 4.5107 2.5411 2.5411 4.3553 5.0447 5.0447 3.5721 3.5721 6.1813
H20 4.0562 1.9428 4.0562 4.4341 2.6426 2.6426 5.0611 0.9626 5.0611 5.8443 3.0770 3.0770 4.5107 2.7991 4.5107 4.3553 2.5411 2.5411 5.0447 5.0447 6.1813 3.5721 3.5721
H21 4.0562 4.0562 1.9428 2.6426 4.4341 2.6426 5.0611 5.0611 0.9626 3.0770 5.8443 3.0770 4.5107 4.5107 2.7991 2.5411 4.3553 2.5411 5.0447 5.0447 3.5721 6.1813 3.5721
H22 2.6426 4.4341 2.6426 1.9428 4.0562 4.0562 3.0770 5.8443 3.0770 0.9626 5.0611 5.0611 2.5411 4.3553 2.5411 2.7991 4.5107 4.5107 3.5721 6.1813 3.5721 5.0447 5.0447
H23 2.6426 2.6426 4.4341 4.0562 1.9428 4.0562 3.0770 3.0770 5.8443 5.0611 0.9626 5.0611 2.5411 2.5411 4.3553 4.5107 2.7991 4.5107 3.5721 3.5721 6.1813 5.0447 5.0447
H24 4.4341 2.6426 2.6426 4.0562 4.0562 1.9428 5.8443 3.0770 3.0770 5.0611 5.0611 0.9626 4.3553 2.5411 2.5411 4.5107 4.5107 2.7991 6.1813 3.5721 3.5721 5.0447 5.0447
Maximum atom distance is 6.1813Å between atoms H19 and H24.
picture of Inositol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C3 110.210 C1 C4 O10 112.834
C1 C5 C2 110.210 C1 C5 O11 112.834
C2 C5 O11 112.834 C2 C6 C3 110.210
C2 C6 O12 112.834 C3 C4 O10 112.834
C3 C6 O12 112.834 C4 C1 C5 110.210
C4 C1 O7 112.834 C4 C3 C6 110.210
C4 C3 O9 112.834 C5 C1 O7 112.834
C5 C2 C6 110.210 C5 C2 O8 112.834
C6 C2 O8 112.834 C6 C3 O9 112.834
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H16 108.222 C1 C5 H17 108.222
C1 O7 H19 108.345 C2 C5 H17 108.222
C2 C6 H18 108.222 C2 O8 H20 108.345
C3 C4 H16 108.222 C3 C6 H18 108.222
C3 O9 H21 108.345 C4 C1 H13 108.222
C4 C3 H15 108.222 C4 O10 H22 108.345
C5 C1 H13 108.222 C5 C2 H14 108.222
C5 O11 H23 108.345 C6 C2 H14 108.222
C6 C3 H15 108.222 C6 O12 H24 108.345
O7 C1 H13 104.151 O8 C2 H14 104.151
O9 C3 H15 104.151 O10 C4 H16 104.151
O11 C5 H17 104.151 O12 C6 H18 104.151

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.