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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

BLYP/STO-3G


Point group is Td
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9119 0.9119 0.9119   0.9119 0.9119 0.9119
C2 -0.9119 -0.9119 0.9119   -0.9119 0.9119 -0.9119
C3 -0.9119 0.9119 -0.9119   -0.9119 -0.9119 0.9119
C4 0.9119 -0.9119 -0.9119   0.9119 -0.9119 -0.9119
C5 0.0000 0.0000 1.8225   0.0000 1.8225 0.0000
C6 0.0000 0.0000 -1.8225   0.0000 -1.8225 0.0000
C7 0.0000 1.8225 0.0000   0.0000 0.0000 1.8225
C8 0.0000 -1.8225 0.0000   0.0000 0.0000 -1.8225
C9 1.8225 0.0000 0.0000   1.8225 0.0000 0.0000
C10 -1.8225 0.0000 0.0000   -1.8225 0.0000 0.0000
H11 1.5554 1.5554 1.5554   1.5554 1.5554 1.5554
H12 -1.5554 -1.5554 1.5554   -1.5554 1.5554 -1.5554
H13 -1.5554 1.5554 -1.5554   -1.5554 -1.5554 1.5554
H14 1.5554 -1.5554 -1.5554   1.5554 -1.5554 -1.5554
H15 2.4783 -0.6350 0.6350   2.4783 0.6350 -0.6350
H16 2.4783 0.6350 -0.6350   2.4783 -0.6350 0.6350
H17 -2.4783 -0.6350 -0.6350   -2.4783 -0.6350 -0.6350
H18 -2.4783 0.6350 0.6350   -2.4783 0.6350 0.6350
H19 -0.6350 2.4783 0.6350   -0.6350 0.6350 2.4783
H20 0.6350 2.4783 -0.6350   0.6350 -0.6350 2.4783
H21 0.6350 -2.4783 0.6350   0.6350 0.6350 -2.4783
H22 -0.6350 -2.4783 -0.6350   -0.6350 -0.6350 -2.4783
H23 -0.6350 0.6350 2.4783   -0.6350 2.4783 0.6350
H24 0.6350 -0.6350 2.4783   0.6350 2.4783 -0.6350
H25 0.6350 0.6350 -2.4783   0.6350 -2.4783 0.6350
H26 -0.6350 -0.6350 -2.4783   -0.6350 -2.4783 -0.6350
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 2.5792 2.5792 2.5792 1.5787 3.0233 1.5787 3.0233 1.5787 3.0233 1.1146 3.5481 3.5481 3.5481 2.2188 2.2188 4.0347 3.4128 2.2188 2.2188 3.4128 4.0347 2.2188 2.2188 3.4128 4.0347
C2 2.5792 2.5792 2.5792 1.5787 3.0233 3.0233 1.5787 3.0233 1.5787 3.5481 1.1146 3.5481 3.5481 3.4128 4.0347 2.2188 2.2188 3.4128 4.0347 2.2188 2.2188 2.2188 2.2188 4.0347 3.4128
C3 2.5792 2.5792 2.5792 3.0233 1.5787 1.5787 3.0233 3.0233 1.5787 3.5481 3.5481 1.1146 3.5481 4.0347 3.4128 2.2188 2.2188 2.2188 2.2188 4.0347 3.4128 3.4128 4.0347 2.2188 2.2188
C4 2.5792 2.5792 2.5792 3.0233 1.5787 3.0233 1.5787 1.5787 3.0233 3.5481 3.5481 3.5481 1.1146 2.2188 2.2188 3.4128 4.0347 4.0347 3.4128 2.2188 2.2188 4.0347 3.4128 2.2188 2.2188
C5 1.5787 1.5787 3.0233 3.0233 3.6450 2.5774 2.5774 2.5774 2.5774 2.2158 2.2158 4.0310 4.0310 2.8206 3.5475 3.5475 2.8206 2.8206 3.5475 2.8206 3.5475 1.1120 1.1120 4.3936 4.3936
C6 3.0233 3.0233 1.5787 1.5787 3.6450 2.5774 2.5774 2.5774 2.5774 4.0310 4.0310 2.2158 2.2158 3.5475 2.8206 2.8206 3.5475 3.5475 2.8206 3.5475 2.8206 4.3936 4.3936 1.1120 1.1120
C7 1.5787 3.0233 1.5787 3.0233 2.5774 2.5774 3.6450 2.5774 2.5774 2.2158 4.0310 2.2158 4.0310 3.5475 2.8206 3.5475 2.8206 1.1120 1.1120 4.3936 4.3936 2.8206 3.5475 2.8206 3.5475
C8 3.0233 1.5787 3.0233 1.5787 2.5774 2.5774 3.6450 2.5774 2.5774 4.0310 2.2158 4.0310 2.2158 2.8206 3.5475 2.8206 3.5475 4.3936 4.3936 1.1120 1.1120 3.5475 2.8206 3.5475 2.8206
C9 1.5787 3.0233 3.0233 1.5787 2.5774 2.5774 2.5774 2.5774 3.6450 2.2158 4.0310 4.0310 2.2158 1.1120 1.1120 4.3936 4.3936 3.5475 2.8206 2.8206 3.5475 3.5475 2.8206 2.8206 3.5475
C10 3.0233 1.5787 1.5787 3.0233 2.5774 2.5774 2.5774 2.5774 3.6450 4.0310 2.2158 2.2158 4.0310 4.3936 4.3936 1.1120 1.1120 2.8206 3.5475 3.5475 2.8206 2.8206 3.5475 3.5475 2.8206
H11 1.1146 3.5481 3.5481 3.5481 2.2158 4.0310 2.2158 4.0310 2.2158 4.0310 4.3993 4.3993 4.3993 2.5489 2.5489 5.0859 4.2385 2.5489 2.5489 4.2385 5.0859 2.5489 2.5489 4.2385 5.0859
H12 3.5481 1.1146 3.5481 3.5481 2.2158 4.0310 4.0310 2.2158 4.0310 2.2158 4.3993 4.3993 4.3993 4.2385 5.0859 2.5489 2.5489 4.2385 5.0859 2.5489 2.5489 2.5489 2.5489 5.0859 4.2385
H13 3.5481 3.5481 1.1146 3.5481 4.0310 2.2158 2.2158 4.0310 4.0310 2.2158 4.3993 4.3993 4.3993 5.0859 4.2385 2.5489 2.5489 2.5489 2.5489 5.0859 4.2385 4.2385 5.0859 2.5489 2.5489
H14 3.5481 3.5481 3.5481 1.1146 4.0310 2.2158 4.0310 2.2158 2.2158 4.0310 4.3993 4.3993 4.3993 2.5489 2.5489 4.2385 5.0859 5.0859 4.2385 2.5489 2.5489 5.0859 4.2385 2.5489 2.5489
H15 2.2188 3.4128 4.0347 2.2188 2.8206 3.5475 3.5475 2.8206 1.1120 4.3936 2.5489 4.2385 5.0859 2.5489 1.7960 5.1167 5.1167 4.4029 3.8345 2.6069 3.8345 3.8345 2.6069 3.8345 4.4029
H16 2.2188 4.0347 3.4128 2.2188 3.5475 2.8206 2.8206 3.5475 1.1120 4.3936 2.5489 5.0859 4.2385 2.5489 1.7960 5.1167 5.1167 3.8345 2.6069 3.8345 4.4029 4.4029 3.8345 2.6069 3.8345
H17 4.0347 2.2188 2.2188 3.4128 3.5475 2.8206 3.5475 2.8206 4.3936 1.1120 5.0859 2.5489 2.5489 4.2385 5.1167 5.1167 1.7960 3.8345 4.4029 3.8345 2.6069 3.8345 4.4029 3.8345 2.6069
H18 3.4128 2.2188 2.2188 4.0347 2.8206 3.5475 2.8206 3.5475 4.3936 1.1120 4.2385 2.5489 2.5489 5.0859 5.1167 5.1167 1.7960 2.6069 3.8345 4.4029 3.8345 2.6069 3.8345 4.4029 3.8345
H19 2.2188 3.4128 2.2188 4.0347 2.8206 3.5475 1.1120 4.3936 3.5475 2.8206 2.5489 4.2385 2.5489 5.0859 4.4029 3.8345 3.8345 2.6069 1.7960 5.1167 5.1167 2.6069 3.8345 3.8345 4.4029
H20 2.2188 4.0347 2.2188 3.4128 3.5475 2.8206 1.1120 4.3936 2.8206 3.5475 2.5489 5.0859 2.5489 4.2385 3.8345 2.6069 4.4029 3.8345 1.7960 5.1167 5.1167 3.8345 4.4029 2.6069 3.8345
H21 3.4128 2.2188 4.0347 2.2188 2.8206 3.5475 4.3936 1.1120 2.8206 3.5475 4.2385 2.5489 5.0859 2.5489 2.6069 3.8345 3.8345 4.4029 5.1167 5.1167 1.7960 3.8345 2.6069 4.4029 3.8345
H22 4.0347 2.2188 3.4128 2.2188 3.5475 2.8206 4.3936 1.1120 3.5475 2.8206 5.0859 2.5489 4.2385 2.5489 3.8345 4.4029 2.6069 3.8345 5.1167 5.1167 1.7960 4.4029 3.8345 3.8345 2.6069
H23 2.2188 2.2188 3.4128 4.0347 1.1120 4.3936 2.8206 3.5475 3.5475 2.8206 2.5489 2.5489 4.2385 5.0859 3.8345 4.4029 3.8345 2.6069 2.6069 3.8345 3.8345 4.4029 1.7960 5.1167 5.1167
H24 2.2188 2.2188 4.0347 3.4128 1.1120 4.3936 3.5475 2.8206 2.8206 3.5475 2.5489 2.5489 5.0859 4.2385 2.6069 3.8345 4.4029 3.8345 3.8345 4.4029 2.6069 3.8345 1.7960 5.1167 5.1167
H25 3.4128 4.0347 2.2188 2.2188 4.3936 1.1120 2.8206 3.5475 2.8206 3.5475 4.2385 5.0859 2.5489 2.5489 3.8345 2.6069 3.8345 4.4029 3.8345 2.6069 4.4029 3.8345 5.1167 5.1167 1.7960
H26 4.0347 3.4128 2.2188 2.2188 4.3936 1.1120 3.5475 2.8206 3.5475 2.8206 5.0859 4.2385 2.5489 2.5489 4.4029 3.8345 2.6069 3.8345 4.4029 3.8345 3.8345 2.6069 5.1167 5.1167 1.7960
Maximum atom distance is 5.1167Å 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 109.547 C1 C7 C3 109.547
C1 C9 C4 109.547 C2 C8 C4 109.547
C2 C10 C3 109.547 C3 C6 C4 109.547
C5 C1 C7 109.434 C5 C1 C9 109.434
C5 C2 C8 109.434 C5 C2 C10 109.434
C6 C3 C7 109.434 C6 C3 C10 109.434
C6 C4 C8 109.434 C6 C4 C9 109.434
C7 C1 C9 109.434 C7 C3 C10 109.434
C8 C2 C10 109.434 C8 C4 C9 109.434
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H23 109.888 C1 C5 H24 109.888
C1 C7 H19 109.888 C1 C7 H20 109.888
C1 C9 H15 109.888 C1 C9 H16 109.888
C2 C5 H23 109.888 C2 C5 H24 109.888
C2 C8 H21 109.888 C2 C8 H22 109.888
C2 C10 H17 109.888 C2 C10 H18 109.888
C3 C6 H25 109.888 C3 C6 H26 109.888
C3 C7 H19 109.888 C3 C7 H20 109.888
C3 C10 H17 109.888 C3 C10 H18 109.888
C4 C6 H25 109.888 C4 C6 H26 109.888
C4 C8 H21 109.888 C4 C8 H22 109.888
C4 C9 H15 109.888 C4 C9 H16 109.888
C5 C1 H11 109.509 C5 C2 H12 109.509
C6 C3 H13 109.509 C6 C4 H14 109.509
C7 C1 H11 109.509 C7 C3 H13 109.509
C8 C2 H12 109.509 C8 C4 H14 109.509
C9 C1 H11 109.509 C9 C4 H14 109.509
C10 C2 H12 109.509 C10 C3 H13 109.509
H15 C9 H16 107.719 H17 C10 H18 107.719
H19 C7 H20 107.719 H21 C8 H22 107.719
H23 C5 H24 107.719 H25 C6 H26 107.719

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