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Geometry for C10H16 (adamantane) 1A1 TD

1910171554
InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+ INChIKey=ORILYTVJVMAKLC-YNFQOJQRSA-N

MP2/LANL2DZ


Point group is Td
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9062 0.9062 0.9062   0.9062 0.9062 0.9062
C2 -0.9062 -0.9062 0.9062   0.9062 -0.9062 -0.9062
C3 -0.9062 0.9062 -0.9062   -0.9062 0.9062 -0.9062
C4 0.9062 -0.9062 -0.9062   -0.9062 -0.9062 0.9062
C5 0.0000 0.0000 1.8128   1.8128 0.0000 0.0000
C6 0.0000 0.0000 -1.8128   -1.8128 0.0000 0.0000
C7 0.0000 1.8128 0.0000   0.0000 1.8128 0.0000
C8 0.0000 -1.8128 0.0000   0.0000 -1.8128 0.0000
C9 1.8128 0.0000 0.0000   0.0000 0.0000 1.8128
C10 -1.8128 0.0000 0.0000   0.0000 0.0000 -1.8128
H11 1.5462 1.5462 1.5462   1.5462 1.5462 1.5462
H12 -1.5462 -1.5462 1.5462   1.5462 -1.5462 -1.5462
H13 -1.5462 1.5462 -1.5462   -1.5462 1.5462 -1.5462
H14 1.5462 -1.5462 -1.5462   -1.5462 -1.5462 1.5462
H15 2.4667 -0.6342 0.6342   0.6342 -0.6342 2.4667
H16 2.4667 0.6342 -0.6342   -0.6342 0.6342 2.4667
H17 -2.4667 -0.6342 -0.6342   -0.6342 -0.6342 -2.4667
H18 -2.4667 0.6342 0.6342   0.6342 0.6342 -2.4667
H19 -0.6342 2.4667 0.6342   0.6342 2.4667 -0.6342
H20 0.6342 2.4667 -0.6342   -0.6342 2.4667 0.6342
H21 0.6342 -2.4667 0.6342   0.6342 -2.4667 0.6342
H22 -0.6342 -2.4667 -0.6342   -0.6342 -2.4667 -0.6342
H23 -0.6342 0.6342 2.4667   2.4667 0.6342 -0.6342
H24 0.6342 -0.6342 2.4667   2.4667 -0.6342 0.6342
H25 0.6342 0.6342 -2.4667   -2.4667 0.6342 0.6342
H26 -0.6342 -0.6342 -2.4667   -2.4667 -0.6342 -0.6342
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26
C1 2.5632 2.5632 2.5632 1.5698 3.0059 1.5698 3.0059 1.5698 3.0059 1.1085 3.5268 3.5268 3.5268 2.2095 2.2095 4.0153 3.3948 2.2095 2.2095 3.3948 4.0153 2.2095 2.2095 3.3948 4.0153
C2 2.5632 2.5632 2.5632 1.5698 3.0059 3.0059 1.5698 3.0059 1.5698 3.5268 1.1085 3.5268 3.5268 3.3948 4.0153 2.2095 2.2095 3.3948 4.0153 2.2095 2.2095 2.2095 2.2095 4.0153 3.3948
C3 2.5632 2.5632 2.5632 3.0059 1.5698 1.5698 3.0059 3.0059 1.5698 3.5268 3.5268 1.1085 3.5268 4.0153 3.3948 2.2095 2.2095 2.2095 2.2095 4.0153 3.3948 3.3948 4.0153 2.2095 2.2095
C4 2.5632 2.5632 2.5632 3.0059 1.5698 3.0059 1.5698 1.5698 3.0059 3.5268 3.5268 3.5268 1.1085 2.2095 2.2095 3.3948 4.0153 4.0153 3.3948 2.2095 2.2095 4.0153 3.3948 2.2095 2.2095
C5 1.5698 1.5698 3.0059 3.0059 3.6256 2.5637 2.5637 2.5637 2.5637 2.2029 2.2029 4.0081 4.0081 2.8065 3.5320 3.5320 2.8065 2.8065 3.5320 2.8065 3.5320 1.1100 1.1100 4.3725 4.3725
C6 3.0059 3.0059 1.5698 1.5698 3.6256 2.5637 2.5637 2.5637 2.5637 4.0081 4.0081 2.2029 2.2029 3.5320 2.8065 2.8065 3.5320 3.5320 2.8065 3.5320 2.8065 4.3725 4.3725 1.1100 1.1100
C7 1.5698 3.0059 1.5698 3.0059 2.5637 2.5637 3.6256 2.5637 2.5637 2.2029 4.0081 2.2029 4.0081 3.5320 2.8065 3.5320 2.8065 1.1100 1.1100 4.3725 4.3725 2.8065 3.5320 2.8065 3.5320
C8 3.0059 1.5698 3.0059 1.5698 2.5637 2.5637 3.6256 2.5637 2.5637 4.0081 2.2029 4.0081 2.2029 2.8065 3.5320 2.8065 3.5320 4.3725 4.3725 1.1100 1.1100 3.5320 2.8065 3.5320 2.8065
C9 1.5698 3.0059 3.0059 1.5698 2.5637 2.5637 2.5637 2.5637 3.6256 2.2029 4.0081 4.0081 2.2029 1.1100 1.1100 4.3725 4.3725 3.5320 2.8065 2.8065 3.5320 3.5320 2.8065 2.8065 3.5320
C10 3.0059 1.5698 1.5698 3.0059 2.5637 2.5637 2.5637 2.5637 3.6256 4.0081 2.2029 2.2029 4.0081 4.3725 4.3725 1.1100 1.1100 2.8065 3.5320 3.5320 2.8065 2.8065 3.5320 3.5320 2.8065
H11 1.1085 3.5268 3.5268 3.5268 2.2029 4.0081 2.2029 4.0081 2.2029 4.0081 4.3734 4.3734 4.3734 2.5364 2.5364 5.0609 4.2151 2.5364 2.5364 4.2151 5.0609 2.5364 2.5364 4.2151 5.0609
H12 3.5268 1.1085 3.5268 3.5268 2.2029 4.0081 4.0081 2.2029 4.0081 2.2029 4.3734 4.3734 4.3734 4.2151 5.0609 2.5364 2.5364 4.2151 5.0609 2.5364 2.5364 2.5364 2.5364 5.0609 4.2151
H13 3.5268 3.5268 1.1085 3.5268 4.0081 2.2029 2.2029 4.0081 4.0081 2.2029 4.3734 4.3734 4.3734 5.0609 4.2151 2.5364 2.5364 2.5364 2.5364 5.0609 4.2151 4.2151 5.0609 2.5364 2.5364
H14 3.5268 3.5268 3.5268 1.1085 4.0081 2.2029 4.0081 2.2029 2.2029 4.0081 4.3734 4.3734 4.3734 2.5364 2.5364 4.2151 5.0609 5.0609 4.2151 2.5364 2.5364 5.0609 4.2151 2.5364 2.5364
H15 2.2095 3.3948 4.0153 2.2095 2.8065 3.5320 3.5320 2.8065 1.1100 4.3725 2.5364 4.2151 5.0609 2.5364 1.7938 5.0939 5.0939 4.3854 3.8187 2.5916 3.8187 3.8187 2.5916 3.8187 4.3854
H16 2.2095 4.0153 3.3948 2.2095 3.5320 2.8065 2.8065 3.5320 1.1100 4.3725 2.5364 5.0609 4.2151 2.5364 1.7938 5.0939 5.0939 3.8187 2.5916 3.8187 4.3854 4.3854 3.8187 2.5916 3.8187
H17 4.0153 2.2095 2.2095 3.3948 3.5320 2.8065 3.5320 2.8065 4.3725 1.1100 5.0609 2.5364 2.5364 4.2151 5.0939 5.0939 1.7938 3.8187 4.3854 3.8187 2.5916 3.8187 4.3854 3.8187 2.5916
H18 3.3948 2.2095 2.2095 4.0153 2.8065 3.5320 2.8065 3.5320 4.3725 1.1100 4.2151 2.5364 2.5364 5.0609 5.0939 5.0939 1.7938 2.5916 3.8187 4.3854 3.8187 2.5916 3.8187 4.3854 3.8187
H19 2.2095 3.3948 2.2095 4.0153 2.8065 3.5320 1.1100 4.3725 3.5320 2.8065 2.5364 4.2151 2.5364 5.0609 4.3854 3.8187 3.8187 2.5916 1.7938 5.0939 5.0939 2.5916 3.8187 3.8187 4.3854
H20 2.2095 4.0153 2.2095 3.3948 3.5320 2.8065 1.1100 4.3725 2.8065 3.5320 2.5364 5.0609 2.5364 4.2151 3.8187 2.5916 4.3854 3.8187 1.7938 5.0939 5.0939 3.8187 4.3854 2.5916 3.8187
H21 3.3948 2.2095 4.0153 2.2095 2.8065 3.5320 4.3725 1.1100 2.8065 3.5320 4.2151 2.5364 5.0609 2.5364 2.5916 3.8187 3.8187 4.3854 5.0939 5.0939 1.7938 3.8187 2.5916 4.3854 3.8187
H22 4.0153 2.2095 3.3948 2.2095 3.5320 2.8065 4.3725 1.1100 3.5320 2.8065 5.0609 2.5364 4.2151 2.5364 3.8187 4.3854 2.5916 3.8187 5.0939 5.0939 1.7938 4.3854 3.8187 3.8187 2.5916
H23 2.2095 2.2095 3.3948 4.0153 1.1100 4.3725 2.8065 3.5320 3.5320 2.8065 2.5364 2.5364 4.2151 5.0609 3.8187 4.3854 3.8187 2.5916 2.5916 3.8187 3.8187 4.3854 1.7938 5.0939 5.0939
H24 2.2095 2.2095 4.0153 3.3948 1.1100 4.3725 3.5320 2.8065 2.8065 3.5320 2.5364 2.5364 5.0609 4.2151 2.5916 3.8187 4.3854 3.8187 3.8187 4.3854 2.5916 3.8187 1.7938 5.0939 5.0939
H25 3.3948 4.0153 2.2095 2.2095 4.3725 1.1100 2.8065 3.5320 2.8065 3.5320 4.2151 5.0609 2.5364 2.5364 3.8187 2.5916 3.8187 4.3854 3.8187 2.5916 4.3854 3.8187 5.0939 5.0939 1.7938
H26 4.0153 3.3948 2.2095 2.2095 4.3725 1.1100 3.5320 2.8065 3.5320 2.8065 5.0609 4.2151 2.5364 2.5364 4.3854 3.8187 2.5916 3.8187 4.3854 3.8187 3.8187 2.5916 5.0939 5.0939 1.7938
Maximum atom distance is 5.0939Å between atoms H15 and H17.
picture of adamantane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C2 109.449 C1 C7 C3 109.449
C1 C9 C4 109.449 C2 C8 C4 109.449
C2 C10 C3 109.449 C3 C6 C4 109.449
C5 C1 C7 109.482 C5 C1 C9 109.482
C5 C2 C8 109.482 C5 C2 C10 109.482
C6 C3 C7 109.482 C6 C3 C10 109.482
C6 C4 C8 109.482 C6 C4 C9 109.482
C7 C1 C9 109.482 C7 C3 C10 109.482
C8 C2 C10 109.482 C8 C4 C9 109.482
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H23 109.891 C1 C5 H24 109.891
C1 C7 H19 109.891 C1 C7 H20 109.891
C1 C9 H15 109.891 C1 C9 H16 109.891
C2 C5 H23 109.891 C2 C5 H24 109.891
C2 C8 H21 109.891 C2 C8 H22 109.891
C2 C10 H17 109.891 C2 C10 H18 109.891
C3 C6 H25 109.891 C3 C6 H26 109.891
C3 C7 H19 109.891 C3 C7 H20 109.891
C3 C10 H17 109.891 C3 C10 H18 109.891
C4 C6 H25 109.891 C4 C6 H26 109.891
C4 C8 H21 109.891 C4 C8 H22 109.891
C4 C9 H15 109.891 C4 C9 H16 109.891
C5 C1 H11 109.460 C5 C2 H12 109.460
C6 C3 H13 109.460 C6 C4 H14 109.460
C7 C1 H11 109.460 C7 C3 H13 109.460
C8 C2 H12 109.460 C8 C4 H14 109.460
C9 C1 H11 109.460 C9 C4 H14 109.460
C10 C2 H12 109.460 C10 C3 H13 109.460
H15 C9 H16 107.809 H17 C10 H18 107.809
H19 C7 H20 107.809 H21 C8 H22 107.809
H23 C5 H24 107.809 H25 C6 H26 107.809

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