All results from a given calculation for C8H8 (cubane)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
OH |
1A1G |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -308.527115 |
Energy at 298.15K | |
HF Energy | -307.407082 |
Nuclear repulsion energy | 367.466519 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is Oh
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.784 |
0.784 |
0.784 |
C2 |
-0.784 |
0.784 |
0.784 |
C3 |
0.784 |
0.784 |
-0.784 |
C4 |
-0.784 |
0.784 |
-0.784 |
C5 |
0.784 |
-0.784 |
0.784 |
C6 |
-0.784 |
-0.784 |
0.784 |
C7 |
0.784 |
-0.784 |
-0.784 |
C8 |
-0.784 |
-0.784 |
-0.784 |
H9 |
1.411 |
1.411 |
1.411 |
H10 |
-1.411 |
1.411 |
1.411 |
H11 |
1.411 |
1.411 |
-1.411 |
H12 |
-1.411 |
1.411 |
-1.411 |
H13 |
1.411 |
-1.411 |
1.411 |
H14 |
-1.411 |
-1.411 |
1.411 |
H15 |
1.411 |
-1.411 |
-1.411 |
H16 |
-1.411 |
-1.411 |
-1.411 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
C1 | | 1.5685 | 1.5685 | 2.2182 | 1.5685 | 2.2182 | 2.2182 | 2.7167 | 1.0853 | 2.3672 | 2.3672 | 3.1670 | 2.3672 | 3.1670 | 3.1670 | 3.8020 |
C2 | 1.5685 | | 2.2182 | 1.5685 | 2.2182 | 1.5685 | 2.7167 | 2.2182 | 2.3672 | 1.0853 | 3.1670 | 2.3672 | 3.1670 | 2.3672 | 3.8020 | 3.1670 | C3 | 1.5685 | 2.2182 | | 1.5685 | 2.2182 | 2.7167 | 1.5685 | 2.2182 | 2.3672 | 3.1670 | 1.0853 | 2.3672 | 3.1670 | 3.8020 | 2.3672 | 3.1670 | C4 | 2.2182 | 1.5685 | 1.5685 | | 2.7167 | 2.2182 | 2.2182 | 1.5685 | 3.1670 | 2.3672 | 2.3672 | 1.0853 | 3.8020 | 3.1670 | 3.1670 | 2.3672 | C5 | 1.5685 | 2.2182 | 2.2182 | 2.7167 | | 1.5685 | 1.5685 | 2.2182 | 2.3672 | 3.1670 | 3.1670 | 3.8020 | 1.0853 | 2.3672 | 2.3672 | 3.1670 | C6 | 2.2182 | 1.5685 | 2.7167 | 2.2182 | 1.5685 | | 2.2182 | 1.5685 | 3.1670 | 2.3672 | 3.8020 | 3.1670 | 2.3672 | 1.0853 | 3.1670 | 2.3672 | C7 | 2.2182 | 2.7167 | 1.5685 | 2.2182 | 1.5685 | 2.2182 | | 1.5685 | 3.1670 | 3.8020 | 2.3672 | 3.1670 | 2.3672 | 3.1670 | 1.0853 | 2.3672 | C8 | 2.7167 | 2.2182 | 2.2182 | 1.5685 | 2.2182 | 1.5685 | 1.5685 | | 3.8020 | 3.1670 | 3.1670 | 2.3672 | 3.1670 | 2.3672 | 2.3672 | 1.0853 | H9 | 1.0853 | 2.3672 | 2.3672 | 3.1670 | 2.3672 | 3.1670 | 3.1670 | 3.8020 | | 2.8217 | 2.8217 | 3.9905 | 2.8217 | 3.9905 | 3.9905 | 4.8874 | H10 | 2.3672 | 1.0853 | 3.1670 | 2.3672 | 3.1670 | 2.3672 | 3.8020 | 3.1670 | 2.8217 | | 3.9905 | 2.8217 | 3.9905 | 2.8217 | 4.8874 | 3.9905 | H11 | 2.3672 | 3.1670 | 1.0853 | 2.3672 | 3.1670 | 3.8020 | 2.3672 | 3.1670 | 2.8217 | 3.9905 | | 2.8217 | 3.9905 | 4.8874 | 2.8217 | 3.9905 | H12 | 3.1670 | 2.3672 | 2.3672 | 1.0853 | 3.8020 | 3.1670 | 3.1670 | 2.3672 | 3.9905 | 2.8217 | 2.8217 | | 4.8874 | 3.9905 | 3.9905 | 2.8217 | H13 | 2.3672 | 3.1670 | 3.1670 | 3.8020 | 1.0853 | 2.3672 | 2.3672 | 3.1670 | 2.8217 | 3.9905 | 3.9905 | 4.8874 | | 2.8217 | 2.8217 | 3.9905 | H14 | 3.1670 | 2.3672 | 3.8020 | 3.1670 | 2.3672 | 1.0853 | 3.1670 | 2.3672 | 3.9905 | 2.8217 | 4.8874 | 3.9905 | 2.8217 | | 3.9905 | 2.8217 | H15 | 3.1670 | 3.8020 | 2.3672 | 3.1670 | 2.3672 | 3.1670 | 1.0853 | 2.3672 | 3.9905 | 4.8874 | 2.8217 | 3.9905 | 2.8217 | 3.9905 | | 2.8217 | H16 | 3.8020 | 3.1670 | 3.1670 | 2.3672 | 3.1670 | 2.3672 | 2.3672 | 1.0853 | 4.8874 | 3.9905 | 3.9905 | 2.8217 | 3.9905 | 2.8217 | 2.8217 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
90.000 |
|
C1 |
C2 |
C6 |
90.000 |
C1 |
C2 |
H10 |
125.264 |
|
C1 |
C3 |
C4 |
90.000 |
C1 |
C3 |
C7 |
90.000 |
|
C1 |
C3 |
H11 |
125.264 |
C1 |
C5 |
C6 |
90.000 |
|
C1 |
C5 |
C7 |
90.000 |
C1 |
C5 |
H13 |
125.264 |
|
C2 |
C1 |
C3 |
90.000 |
C2 |
C1 |
C5 |
90.000 |
|
C2 |
C1 |
H9 |
125.264 |
C2 |
C4 |
C3 |
90.000 |
|
C2 |
C4 |
C8 |
90.000 |
C2 |
C4 |
H12 |
125.264 |
|
C2 |
C6 |
C5 |
90.000 |
C2 |
C6 |
C8 |
90.000 |
|
C2 |
C6 |
H14 |
125.264 |
C3 |
C1 |
C5 |
90.000 |
|
C3 |
C1 |
H9 |
125.264 |
C3 |
C4 |
C8 |
90.000 |
|
C3 |
C4 |
H12 |
125.264 |
C3 |
C7 |
C5 |
90.000 |
|
C3 |
C7 |
C8 |
90.000 |
C3 |
C7 |
H15 |
125.264 |
|
C4 |
C2 |
C6 |
90.000 |
C4 |
C2 |
H10 |
125.264 |
|
C4 |
C3 |
C7 |
90.000 |
C4 |
C3 |
H11 |
125.264 |
|
C4 |
C8 |
C6 |
90.000 |
C4 |
C8 |
C7 |
90.000 |
|
C4 |
C8 |
H16 |
125.264 |
C5 |
C1 |
H9 |
125.264 |
|
C5 |
C6 |
C8 |
90.000 |
C5 |
C6 |
H14 |
125.264 |
|
C5 |
C7 |
C8 |
90.000 |
C5 |
C7 |
H15 |
125.264 |
|
C6 |
C2 |
H10 |
125.264 |
C6 |
C5 |
C7 |
90.000 |
|
C6 |
C5 |
H13 |
125.264 |
C6 |
C8 |
C7 |
90.000 |
|
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 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability