|
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.
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.