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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

PBEPBEultrafine/6-31G*


Point group is Td
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8935 0.8935 0.8935   0.8935 0.8935 0.8935
C2 -0.8935 -0.8935 0.8935   -0.8935 0.8935 -0.8935
C3 -0.8935 0.8935 -0.8935   -0.8935 -0.8935 0.8935
C4 0.8935 -0.8935 -0.8935   0.8935 -0.8935 -0.8935
C5 0.0000 0.0000 1.7827   0.0000 1.7827 0.0000
C6 0.0000 0.0000 -1.7827   0.0000 -1.7827 0.0000
C7 0.0000 1.7827 0.0000   0.0000 0.0000 1.7827
C8 0.0000 -1.7827 0.0000   0.0000 0.0000 -1.7827
C9 1.7827 0.0000 0.0000   1.7827 0.0000 0.0000
C10 -1.7827 0.0000 0.0000   -1.7827 0.0000 0.0000
H11 1.5325 1.5325 1.5325   1.5325 1.5325 1.5325
H12 -1.5325 -1.5325 1.5325   -1.5325 1.5325 -1.5325
H13 -1.5325 1.5325 -1.5325   -1.5325 -1.5325 1.5325
H14 1.5325 -1.5325 -1.5325   1.5325 -1.5325 -1.5325
H15 2.4421 -0.6291 0.6291   2.4421 0.6291 -0.6291
H16 2.4421 0.6291 -0.6291   2.4421 -0.6291 0.6291
H17 -2.4421 -0.6291 -0.6291   -2.4421 -0.6291 -0.6291
H18 -2.4421 0.6291 0.6291   -2.4421 0.6291 0.6291
H19 -0.6291 2.4421 0.6291   -0.6291 0.6291 2.4421
H20 0.6291 2.4421 -0.6291   0.6291 -0.6291 2.4421
H21 0.6291 -2.4421 0.6291   0.6291 0.6291 -2.4421
H22 -0.6291 -2.4421 -0.6291   -0.6291 -0.6291 -2.4421
H23 -0.6291 0.6291 2.4421   -0.6291 2.4421 0.6291
H24 0.6291 -0.6291 2.4421   0.6291 2.4421 -0.6291
H25 0.6291 0.6291 -2.4421   0.6291 -2.4421 0.6291
H26 -0.6291 -0.6291 -2.4421   -0.6291 -2.4421 -0.6291
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 2.5272 2.5272 2.5272 1.5451 2.9595 1.5451 2.9595 1.5451 2.9595 1.1067 3.4898 3.4898 3.4898 2.1878 2.1878 3.9702 3.3565 2.1878 2.1878 3.3565 3.9702 2.1878 2.1878 3.3565 3.9702
C2 2.5272 2.5272 2.5272 1.5451 2.9595 2.9595 1.5451 2.9595 1.5451 3.4898 1.1067 3.4898 3.4898 3.3565 3.9702 2.1878 2.1878 3.3565 3.9702 2.1878 2.1878 2.1878 2.1878 3.9702 3.3565
C3 2.5272 2.5272 2.5272 2.9595 1.5451 1.5451 2.9595 2.9595 1.5451 3.4898 3.4898 1.1067 3.4898 3.9702 3.3565 2.1878 2.1878 2.1878 2.1878 3.9702 3.3565 3.3565 3.9702 2.1878 2.1878
C4 2.5272 2.5272 2.5272 2.9595 1.5451 2.9595 1.5451 1.5451 2.9595 3.4898 3.4898 3.4898 1.1067 2.1878 2.1878 3.3565 3.9702 3.9702 3.3565 2.1878 2.1878 3.9702 3.3565 2.1878 2.1878
C5 1.5451 1.5451 2.9595 2.9595 3.5653 2.5211 2.5211 2.5211 2.5211 2.1816 2.1816 3.9607 3.9607 2.7731 3.4894 3.4894 2.7731 2.7731 3.4894 2.7731 3.4894 1.1074 1.1074 4.3174 4.3174
C6 2.9595 2.9595 1.5451 1.5451 3.5653 2.5211 2.5211 2.5211 2.5211 3.9607 3.9607 2.1816 2.1816 3.4894 2.7731 2.7731 3.4894 3.4894 2.7731 3.4894 2.7731 4.3174 4.3174 1.1074 1.1074
C7 1.5451 2.9595 1.5451 2.9595 2.5211 2.5211 3.5653 2.5211 2.5211 2.1816 3.9607 2.1816 3.9607 3.4894 2.7731 3.4894 2.7731 1.1074 1.1074 4.3174 4.3174 2.7731 3.4894 2.7731 3.4894
C8 2.9595 1.5451 2.9595 1.5451 2.5211 2.5211 3.5653 2.5211 2.5211 3.9607 2.1816 3.9607 2.1816 2.7731 3.4894 2.7731 3.4894 4.3174 4.3174 1.1074 1.1074 3.4894 2.7731 3.4894 2.7731
C9 1.5451 2.9595 2.9595 1.5451 2.5211 2.5211 2.5211 2.5211 3.5653 2.1816 3.9607 3.9607 2.1816 1.1074 1.1074 4.3174 4.3174 3.4894 2.7731 2.7731 3.4894 3.4894 2.7731 2.7731 3.4894
C10 2.9595 1.5451 1.5451 2.9595 2.5211 2.5211 2.5211 2.5211 3.5653 3.9607 2.1816 2.1816 3.9607 4.3174 4.3174 1.1074 1.1074 2.7731 3.4894 3.4894 2.7731 2.7731 3.4894 3.4894 2.7731
H11 1.1067 3.4898 3.4898 3.4898 2.1816 3.9607 2.1816 3.9607 2.1816 3.9607 4.3345 4.3345 4.3345 2.5131 2.5131 5.0142 4.1748 2.5131 2.5131 4.1748 5.0142 2.5131 2.5131 4.1748 5.0142
H12 3.4898 1.1067 3.4898 3.4898 2.1816 3.9607 3.9607 2.1816 3.9607 2.1816 4.3345 4.3345 4.3345 4.1748 5.0142 2.5131 2.5131 4.1748 5.0142 2.5131 2.5131 2.5131 2.5131 5.0142 4.1748
H13 3.4898 3.4898 1.1067 3.4898 3.9607 2.1816 2.1816 3.9607 3.9607 2.1816 4.3345 4.3345 4.3345 5.0142 4.1748 2.5131 2.5131 2.5131 2.5131 5.0142 4.1748 4.1748 5.0142 2.5131 2.5131
H14 3.4898 3.4898 3.4898 1.1067 3.9607 2.1816 3.9607 2.1816 2.1816 3.9607 4.3345 4.3345 4.3345 2.5131 2.5131 4.1748 5.0142 5.0142 4.1748 2.5131 2.5131 5.0142 4.1748 2.5131 2.5131
H15 2.1878 3.3565 3.9702 2.1878 2.7731 3.4894 3.4894 2.7731 1.1074 4.3174 2.5131 4.1748 5.0142 2.5131 1.7793 5.0436 5.0436 4.3433 3.7818 2.5640 3.7818 3.7818 2.5640 3.7818 4.3433
H16 2.1878 3.9702 3.3565 2.1878 3.4894 2.7731 2.7731 3.4894 1.1074 4.3174 2.5131 5.0142 4.1748 2.5131 1.7793 5.0436 5.0436 3.7818 2.5640 3.7818 4.3433 4.3433 3.7818 2.5640 3.7818
H17 3.9702 2.1878 2.1878 3.3565 3.4894 2.7731 3.4894 2.7731 4.3174 1.1074 5.0142 2.5131 2.5131 4.1748 5.0436 5.0436 1.7793 3.7818 4.3433 3.7818 2.5640 3.7818 4.3433 3.7818 2.5640
H18 3.3565 2.1878 2.1878 3.9702 2.7731 3.4894 2.7731 3.4894 4.3174 1.1074 4.1748 2.5131 2.5131 5.0142 5.0436 5.0436 1.7793 2.5640 3.7818 4.3433 3.7818 2.5640 3.7818 4.3433 3.7818
H19 2.1878 3.3565 2.1878 3.9702 2.7731 3.4894 1.1074 4.3174 3.4894 2.7731 2.5131 4.1748 2.5131 5.0142 4.3433 3.7818 3.7818 2.5640 1.7793 5.0436 5.0436 2.5640 3.7818 3.7818 4.3433
H20 2.1878 3.9702 2.1878 3.3565 3.4894 2.7731 1.1074 4.3174 2.7731 3.4894 2.5131 5.0142 2.5131 4.1748 3.7818 2.5640 4.3433 3.7818 1.7793 5.0436 5.0436 3.7818 4.3433 2.5640 3.7818
H21 3.3565 2.1878 3.9702 2.1878 2.7731 3.4894 4.3174 1.1074 2.7731 3.4894 4.1748 2.5131 5.0142 2.5131 2.5640 3.7818 3.7818 4.3433 5.0436 5.0436 1.7793 3.7818 2.5640 4.3433 3.7818
H22 3.9702 2.1878 3.3565 2.1878 3.4894 2.7731 4.3174 1.1074 3.4894 2.7731 5.0142 2.5131 4.1748 2.5131 3.7818 4.3433 2.5640 3.7818 5.0436 5.0436 1.7793 4.3433 3.7818 3.7818 2.5640
H23 2.1878 2.1878 3.3565 3.9702 1.1074 4.3174 2.7731 3.4894 3.4894 2.7731 2.5131 2.5131 4.1748 5.0142 3.7818 4.3433 3.7818 2.5640 2.5640 3.7818 3.7818 4.3433 1.7793 5.0436 5.0436
H24 2.1878 2.1878 3.9702 3.3565 1.1074 4.3174 3.4894 2.7731 2.7731 3.4894 2.5131 2.5131 5.0142 4.1748 2.5640 3.7818 4.3433 3.7818 3.7818 4.3433 2.5640 3.7818 1.7793 5.0436 5.0436
H25 3.3565 3.9702 2.1878 2.1878 4.3174 1.1074 2.7731 3.4894 2.7731 3.4894 4.1748 5.0142 2.5131 2.5131 3.7818 2.5640 3.7818 4.3433 3.7818 2.5640 4.3433 3.7818 5.0436 5.0436 1.7793
H26 3.9702 3.3565 2.1878 2.1878 4.3174 1.1074 3.4894 2.7731 3.4894 2.7731 5.0142 4.1748 2.5131 2.5131 4.3433 3.7818 2.5640 3.7818 4.3433 3.7818 3.7818 2.5640 5.0436 5.0436 1.7793
Maximum atom distance is 5.0436Å 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 109.733 C1 C7 C3 109.733
C1 C9 C4 109.733 C2 C8 C4 109.733
C2 C10 C3 109.733 C3 C6 C4 109.733
C5 C1 C7 109.340 C5 C1 C9 109.340
C5 C2 C8 109.340 C5 C2 C10 109.340
C6 C3 C7 109.340 C6 C3 C10 109.340
C6 C4 C8 109.340 C6 C4 C9 109.340
C7 C1 C9 109.340 C7 C3 C10 109.340
C8 C2 C10 109.340 C8 C4 C9 109.340
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H23 110.041 C1 C5 H24 110.041
C1 C7 H19 110.041 C1 C7 H20 110.041
C1 C9 H15 110.041 C1 C9 H16 110.041
C2 C5 H23 110.041 C2 C5 H24 110.041
C2 C8 H21 110.041 C2 C8 H22 110.041
C2 C10 H17 110.041 C2 C10 H18 110.041
C3 C6 H25 110.041 C3 C6 H26 110.041
C3 C7 H19 110.041 C3 C7 H20 110.041
C3 C10 H17 110.041 C3 C10 H18 110.041
C4 C6 H25 110.041 C4 C6 H26 110.041
C4 C8 H21 110.041 C4 C8 H22 110.041
C4 C9 H15 110.041 C4 C9 H16 110.041
C5 C1 H11 109.602 C5 C2 H12 109.602
C6 C3 H13 109.602 C6 C4 H14 109.602
C7 C1 H11 109.602 C7 C3 H13 109.602
C8 C2 H12 109.602 C8 C4 H14 109.602
C9 C1 H11 109.602 C9 C4 H14 109.602
C10 C2 H12 109.602 C10 C3 H13 109.602
H15 C9 H16 106.907 H17 C10 H18 106.907
H19 C7 H20 106.907 H21 C8 H22 106.907
H23 C5 H24 106.907 H25 C6 H26 106.907

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