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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

wB97X-D/cc-pVDZ


Point group is Td
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8896 0.8896 0.8896   0.8896 0.8896 0.8896
C2 -0.8896 -0.8896 0.8896   0.8896 -0.8896 -0.8896
C3 -0.8896 0.8896 -0.8896   -0.8896 0.8896 -0.8896
C4 0.8896 -0.8896 -0.8896   -0.8896 -0.8896 0.8896
C5 0.0000 0.0000 1.7752   1.7752 0.0000 0.0000
C6 0.0000 0.0000 -1.7752   -1.7752 0.0000 0.0000
C7 0.0000 1.7752 0.0000   0.0000 1.7752 0.0000
C8 0.0000 -1.7752 0.0000   0.0000 -1.7752 0.0000
C9 1.7752 0.0000 0.0000   0.0000 0.0000 1.7752
C10 -1.7752 0.0000 0.0000   0.0000 0.0000 -1.7752
H11 1.5228 1.5228 1.5228   1.5228 1.5228 1.5228
H12 -1.5228 -1.5228 1.5228   1.5228 -1.5228 -1.5228
H13 -1.5228 1.5228 -1.5228   -1.5228 1.5228 -1.5228
H14 1.5228 -1.5228 -1.5228   -1.5228 -1.5228 1.5228
H15 2.4281 -0.6241 0.6241   0.6241 -0.6241 2.4281
H16 2.4281 0.6241 -0.6241   -0.6241 0.6241 2.4281
H17 -2.4281 -0.6241 -0.6241   -0.6241 -0.6241 -2.4281
H18 -2.4281 0.6241 0.6241   0.6241 0.6241 -2.4281
H19 -0.6241 2.4281 0.6241   0.6241 2.4281 -0.6241
H20 0.6241 2.4281 -0.6241   -0.6241 2.4281 0.6241
H21 0.6241 -2.4281 0.6241   0.6241 -2.4281 0.6241
H22 -0.6241 -2.4281 -0.6241   -0.6241 -2.4281 -0.6241
H23 -0.6241 0.6241 2.4281   2.4281 0.6241 -0.6241
H24 0.6241 -0.6241 2.4281   2.4281 -0.6241 0.6241
H25 0.6241 0.6241 -2.4281   -2.4281 0.6241 0.6241
H26 -0.6241 -0.6241 -2.4281   -2.4281 -0.6241 -0.6241
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 2.5161 2.5161 2.5161 1.5385 2.9468 1.5385 2.9468 1.5385 2.9468 1.0969 3.4699 3.4699 3.4699 2.1746 2.1746 3.9483 3.3388 2.1746 2.1746 3.3388 3.9483 2.1746 2.1746 3.3388 3.9483
C2 2.5161 2.5161 2.5161 1.5385 2.9468 2.9468 1.5385 2.9468 1.5385 3.4699 1.0969 3.4699 3.4699 3.3388 3.9483 2.1746 2.1746 3.3388 3.9483 2.1746 2.1746 2.1746 2.1746 3.9483 3.3388
C3 2.5161 2.5161 2.5161 2.9468 1.5385 1.5385 2.9468 2.9468 1.5385 3.4699 3.4699 1.0969 3.4699 3.9483 3.3388 2.1746 2.1746 2.1746 2.1746 3.9483 3.3388 3.3388 3.9483 2.1746 2.1746
C4 2.5161 2.5161 2.5161 2.9468 1.5385 2.9468 1.5385 1.5385 2.9468 3.4699 3.4699 3.4699 1.0969 2.1746 2.1746 3.3388 3.9483 3.9483 3.3388 2.1746 2.1746 3.9483 3.3388 2.1746 2.1746
C5 1.5385 1.5385 2.9468 2.9468 3.5504 2.5105 2.5105 2.5105 2.5105 2.1683 2.1683 3.9389 3.9389 2.7587 3.4701 3.4701 2.7587 2.7587 3.4701 2.7587 3.4701 1.0978 1.0978 4.2950 4.2950
C6 2.9468 2.9468 1.5385 1.5385 3.5504 2.5105 2.5105 2.5105 2.5105 3.9389 3.9389 2.1683 2.1683 3.4701 2.7587 2.7587 3.4701 3.4701 2.7587 3.4701 2.7587 4.2950 4.2950 1.0978 1.0978
C7 1.5385 2.9468 1.5385 2.9468 2.5105 2.5105 3.5504 2.5105 2.5105 2.1683 3.9389 2.1683 3.9389 3.4701 2.7587 3.4701 2.7587 1.0978 1.0978 4.2950 4.2950 2.7587 3.4701 2.7587 3.4701
C8 2.9468 1.5385 2.9468 1.5385 2.5105 2.5105 3.5504 2.5105 2.5105 3.9389 2.1683 3.9389 2.1683 2.7587 3.4701 2.7587 3.4701 4.2950 4.2950 1.0978 1.0978 3.4701 2.7587 3.4701 2.7587
C9 1.5385 2.9468 2.9468 1.5385 2.5105 2.5105 2.5105 2.5105 3.5504 2.1683 3.9389 3.9389 2.1683 1.0978 1.0978 4.2950 4.2950 3.4701 2.7587 2.7587 3.4701 3.4701 2.7587 2.7587 3.4701
C10 2.9468 1.5385 1.5385 2.9468 2.5105 2.5105 2.5105 2.5105 3.5504 3.9389 2.1683 2.1683 3.9389 4.2950 4.2950 1.0978 1.0978 2.7587 3.4701 3.4701 2.7587 2.7587 3.4701 3.4701 2.7587
H11 1.0969 3.4699 3.4699 3.4699 2.1683 3.9389 2.1683 3.9389 2.1683 3.9389 4.3072 4.3072 4.3072 2.4973 2.4973 4.9828 4.1503 2.4973 2.4973 4.1503 4.9828 2.4973 2.4973 4.1503 4.9828
H12 3.4699 1.0969 3.4699 3.4699 2.1683 3.9389 3.9389 2.1683 3.9389 2.1683 4.3072 4.3072 4.3072 4.1503 4.9828 2.4973 2.4973 4.1503 4.9828 2.4973 2.4973 2.4973 2.4973 4.9828 4.1503
H13 3.4699 3.4699 1.0969 3.4699 3.9389 2.1683 2.1683 3.9389 3.9389 2.1683 4.3072 4.3072 4.3072 4.9828 4.1503 2.4973 2.4973 2.4973 2.4973 4.9828 4.1503 4.1503 4.9828 2.4973 2.4973
H14 3.4699 3.4699 3.4699 1.0969 3.9389 2.1683 3.9389 2.1683 2.1683 3.9389 4.3072 4.3072 4.3072 2.4973 2.4973 4.1503 4.9828 4.9828 4.1503 2.4973 2.4973 4.9828 4.1503 2.4973 2.4973
H15 2.1746 3.3388 3.9483 2.1746 2.7587 3.4701 3.4701 2.7587 1.0978 4.2950 2.4973 4.1503 4.9828 2.4973 1.7652 5.0140 5.0140 4.3165 3.7588 2.5512 3.7588 3.7588 2.5512 3.7588 4.3165
H16 2.1746 3.9483 3.3388 2.1746 3.4701 2.7587 2.7587 3.4701 1.0978 4.2950 2.4973 4.9828 4.1503 2.4973 1.7652 5.0140 5.0140 3.7588 2.5512 3.7588 4.3165 4.3165 3.7588 2.5512 3.7588
H17 3.9483 2.1746 2.1746 3.3388 3.4701 2.7587 3.4701 2.7587 4.2950 1.0978 4.9828 2.4973 2.4973 4.1503 5.0140 5.0140 1.7652 3.7588 4.3165 3.7588 2.5512 3.7588 4.3165 3.7588 2.5512
H18 3.3388 2.1746 2.1746 3.9483 2.7587 3.4701 2.7587 3.4701 4.2950 1.0978 4.1503 2.4973 2.4973 4.9828 5.0140 5.0140 1.7652 2.5512 3.7588 4.3165 3.7588 2.5512 3.7588 4.3165 3.7588
H19 2.1746 3.3388 2.1746 3.9483 2.7587 3.4701 1.0978 4.2950 3.4701 2.7587 2.4973 4.1503 2.4973 4.9828 4.3165 3.7588 3.7588 2.5512 1.7652 5.0140 5.0140 2.5512 3.7588 3.7588 4.3165
H20 2.1746 3.9483 2.1746 3.3388 3.4701 2.7587 1.0978 4.2950 2.7587 3.4701 2.4973 4.9828 2.4973 4.1503 3.7588 2.5512 4.3165 3.7588 1.7652 5.0140 5.0140 3.7588 4.3165 2.5512 3.7588
H21 3.3388 2.1746 3.9483 2.1746 2.7587 3.4701 4.2950 1.0978 2.7587 3.4701 4.1503 2.4973 4.9828 2.4973 2.5512 3.7588 3.7588 4.3165 5.0140 5.0140 1.7652 3.7588 2.5512 4.3165 3.7588
H22 3.9483 2.1746 3.3388 2.1746 3.4701 2.7587 4.2950 1.0978 3.4701 2.7587 4.9828 2.4973 4.1503 2.4973 3.7588 4.3165 2.5512 3.7588 5.0140 5.0140 1.7652 4.3165 3.7588 3.7588 2.5512
H23 2.1746 2.1746 3.3388 3.9483 1.0978 4.2950 2.7587 3.4701 3.4701 2.7587 2.4973 2.4973 4.1503 4.9828 3.7588 4.3165 3.7588 2.5512 2.5512 3.7588 3.7588 4.3165 1.7652 5.0140 5.0140
H24 2.1746 2.1746 3.9483 3.3388 1.0978 4.2950 3.4701 2.7587 2.7587 3.4701 2.4973 2.4973 4.9828 4.1503 2.5512 3.7588 4.3165 3.7588 3.7588 4.3165 2.5512 3.7588 1.7652 5.0140 5.0140
H25 3.3388 3.9483 2.1746 2.1746 4.2950 1.0978 2.7587 3.4701 2.7587 3.4701 4.1503 4.9828 2.4973 2.4973 3.7588 2.5512 3.7588 4.3165 3.7588 2.5512 4.3165 3.7588 5.0140 5.0140 1.7652
H26 3.9483 3.3388 2.1746 2.1746 4.2950 1.0978 3.4701 2.7587 3.4701 2.7587 4.9828 4.1503 2.4973 2.4973 4.3165 3.7588 2.5512 3.7588 4.3165 3.7588 3.7588 2.5512 5.0140 5.0140 1.7652
Maximum atom distance is 5.0140Å 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 109.710 C1 C7 C3 109.710
C1 C9 C4 109.710 C2 C8 C4 109.710
C2 C10 C3 109.710 C3 C6 C4 109.710
C5 C1 C7 109.352 C5 C1 C9 109.352
C5 C2 C8 109.352 C5 C2 C10 109.352
C6 C3 C7 109.352 C6 C3 C10 109.352
C6 C4 C8 109.352 C6 C4 C9 109.352
C7 C1 C9 109.352 C7 C3 C10 109.352
C8 C2 C10 109.352 C8 C4 C9 109.352
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H23 110.020 C1 C5 H24 110.020
C1 C7 H19 110.020 C1 C7 H20 110.020
C1 C9 H15 110.020 C1 C9 H16 110.020
C2 C5 H23 110.020 C2 C5 H24 110.020
C2 C8 H21 110.020 C2 C8 H22 110.020
C2 C10 H17 110.020 C2 C10 H18 110.020
C3 C6 H25 110.020 C3 C6 H26 110.020
C3 C7 H19 110.020 C3 C7 H20 110.020
C3 C10 H17 110.020 C3 C10 H18 110.020
C4 C6 H25 110.020 C4 C6 H26 110.020
C4 C8 H21 110.020 C4 C8 H22 110.020
C4 C9 H15 110.020 C4 C9 H16 110.020
C5 C1 H11 109.591 C5 C2 H12 109.591
C6 C3 H13 109.591 C6 C4 H14 109.591
C7 C1 H11 109.591 C7 C3 H13 109.591
C8 C2 H12 109.591 C8 C4 H14 109.591
C9 C1 H11 109.591 C9 C4 H14 109.591
C10 C2 H12 109.591 C10 C3 H13 109.591
H15 C9 H16 107.016 H17 C10 H18 107.016
H19 C7 H20 107.016 H21 C8 H22 107.016
H23 C5 H24 107.016 H25 C6 H26 107.016

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