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Geometry for (cubane) 1A1G OH

1910171554
InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H INChIKey=TXWRERCHRDBNLG-UHFFFAOYSA-N

MP2/3-21G


Point group is Oh
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8025 0.8025 0.8025   1.1235 0.1605 0.8025
C2 -0.8025 0.8025 0.8025   0.1605 -1.1235 0.8025
C3 0.8025 0.8025 -0.8025   1.1235 0.1605 -0.8025
C4 -0.8025 0.8025 -0.8025   0.1605 -1.1235 -0.8025
C5 0.8025 -0.8025 0.8025   -0.1605 1.1235 0.8025
C6 -0.8025 -0.8025 0.8025   -1.1235 -0.1605 0.8025
C7 0.8025 -0.8025 -0.8025   -0.1605 1.1235 -0.8025
C8 -0.8025 -0.8025 -0.8025   -1.1235 -0.1605 -0.8025
H9 1.4305 1.4305 1.4305   2.0027 0.2861 1.4305
H10 -1.4305 1.4305 1.4305   0.2861 -2.0027 1.4305
H11 1.4305 1.4305 -1.4305   2.0027 0.2861 -1.4305
H12 -1.4305 1.4305 -1.4305   0.2861 -2.0027 -1.4305
H13 1.4305 -1.4305 1.4305   -0.2861 2.0027 1.4305
H14 -1.4305 -1.4305 1.4305   -2.0027 -0.2861 1.4305
H15 1.4305 -1.4305 -1.4305   -0.2861 2.0027 -1.4305
H16 -1.4305 -1.4305 -1.4305   -2.0027 -0.2861 -1.4305
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.6050 1.6050 2.2699 1.6050 2.2699 2.2699 2.7800 1.0877 2.4031 2.4031 3.2198 2.4031 3.2198 3.2198 3.8676
C2 1.6050 2.2699 1.6050 2.2699 1.6050 2.7800 2.2699 2.4031 1.0877 3.2198 2.4031 3.2198 2.4031 3.8676 3.2198
C3 1.6050 2.2699 1.6050 2.2699 2.7800 1.6050 2.2699 2.4031 3.2198 1.0877 2.4031 3.2198 3.8676 2.4031 3.2198
C4 2.2699 1.6050 1.6050 2.7800 2.2699 2.2699 1.6050 3.2198 2.4031 2.4031 1.0877 3.8676 3.2198 3.2198 2.4031
C5 1.6050 2.2699 2.2699 2.7800 1.6050 1.6050 2.2699 2.4031 3.2198 3.2198 3.8676 1.0877 2.4031 2.4031 3.2198
C6 2.2699 1.6050 2.7800 2.2699 1.6050 2.2699 1.6050 3.2198 2.4031 3.8676 3.2198 2.4031 1.0877 3.2198 2.4031
C7 2.2699 2.7800 1.6050 2.2699 1.6050 2.2699 1.6050 3.2198 3.8676 2.4031 3.2198 2.4031 3.2198 1.0877 2.4031
C8 2.7800 2.2699 2.2699 1.6050 2.2699 1.6050 1.6050 3.8676 3.2198 3.2198 2.4031 3.2198 2.4031 2.4031 1.0877
H9 1.0877 2.4031 2.4031 3.2198 2.4031 3.2198 3.2198 3.8676 2.8609 2.8609 4.0460 2.8609 4.0460 4.0460 4.9553
H10 2.4031 1.0877 3.2198 2.4031 3.2198 2.4031 3.8676 3.2198 2.8609 4.0460 2.8609 4.0460 2.8609 4.9553 4.0460
H11 2.4031 3.2198 1.0877 2.4031 3.2198 3.8676 2.4031 3.2198 2.8609 4.0460 2.8609 4.0460 4.9553 2.8609 4.0460
H12 3.2198 2.4031 2.4031 1.0877 3.8676 3.2198 3.2198 2.4031 4.0460 2.8609 2.8609 4.9553 4.0460 4.0460 2.8609
H13 2.4031 3.2198 3.2198 3.8676 1.0877 2.4031 2.4031 3.2198 2.8609 4.0460 4.0460 4.9553 2.8609 2.8609 4.0460
H14 3.2198 2.4031 3.8676 3.2198 2.4031 1.0877 3.2198 2.4031 4.0460 2.8609 4.9553 4.0460 2.8609 4.0460 2.8609
H15 3.2198 3.8676 2.4031 3.2198 2.4031 3.2198 1.0877 2.4031 4.0460 4.9553 2.8609 4.0460 2.8609 4.0460 2.8609
H16 3.8676 3.2198 3.2198 2.4031 3.2198 2.4031 2.4031 1.0877 4.9553 4.0460 4.0460 2.8609 4.0460 2.8609 2.8609
Maximum atom distance is 4.9553Å between atoms H9 and H16.
picture of cubane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 90.000 C1 C2 C6 90.000
C1 C3 C4 90.000 C1 C3 C7 90.000
C1 C5 C6 90.000 C1 C5 C7 90.000
C2 C1 C3 90.000 C2 C1 C5 90.000
C2 C4 C3 90.000 C2 C4 C8 90.000
C2 C6 C5 90.000 C2 C6 C8 90.000
C3 C1 C5 90.000 C3 C4 C8 90.000
C3 C7 C5 90.000 C3 C7 C8 90.000
C4 C2 C6 90.000 C4 C3 C7 90.000
C4 C8 C6 90.000 C4 C8 C7 90.000
C5 C6 C8 90.000 C5 C7 C8 90.000
C6 C5 C7 90.000 C6 C8 C7 90.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 125.264 C1 C3 H11 125.264
C1 C5 H13 125.264 C2 C1 H9 125.264
C2 C4 H12 125.264 C2 C6 H14 125.264
C3 C1 H9 125.264 C3 C4 H12 125.264
C3 C7 H15 125.264 C4 C2 H10 125.264
C4 C3 H11 125.264 C4 C8 H16 125.264
C5 C1 H9 125.264 C5 C6 H14 125.264
C5 C7 H15 125.264 C6 C2 H10 125.264
C6 C5 H13 125.264 C6 C8 H16 125.264
C7 C3 H11 125.264 C7 C5 H13 125.264
C7 C8 H16 125.264 C8 C4 H12 125.264
C8 C6 H14 125.264 C8 C7 H15 125.264

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