CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	OH	¹A_1G

Energy calculated at B2PLYP=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-309.329195
Energy at 298.15K
HF Energy	-308.853771
Nuclear repulsion energy	368.110964

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 B2PLYP=FULL/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVTZ

A	B	C
0.11265	0.11265	0.11265

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.783	0.783
C2	-0.783	0.783	0.783
C3	0.783	0.783	-0.783
C4	-0.783	0.783	-0.783
C5	0.783	-0.783	0.783
C6	-0.783	-0.783	0.783
C7	0.783	-0.783	-0.783
C8	-0.783	-0.783	-0.783
H9	1.409	1.409	1.409
H10	-1.409	1.409	1.409
H11	1.409	1.409	-1.409
H12	-1.409	1.409	-1.409
H13	1.409	-1.409	1.409
H14	-1.409	-1.409	1.409
H15	1.409	-1.409	-1.409
H16	-1.409	-1.409	-1.409

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5655	1.5655	2.2139	1.5655	2.2139	2.2139	2.7115	1.0847	2.3639	2.3639	3.1622	2.3639	3.1622	3.1622	3.7962
C2	1.5655		2.2139	1.5655	2.2139	1.5655	2.7115	2.2139	2.3639	1.0847	3.1622	2.3639	3.1622	2.3639	3.7962	3.1622
C3	1.5655	2.2139		1.5655	2.2139	2.7115	1.5655	2.2139	2.3639	3.1622	1.0847	2.3639	3.1622	3.7962	2.3639	3.1622
C4	2.2139	1.5655	1.5655		2.7115	2.2139	2.2139	1.5655	3.1622	2.3639	2.3639	1.0847	3.7962	3.1622	3.1622	2.3639
C5	1.5655	2.2139	2.2139	2.7115		1.5655	1.5655	2.2139	2.3639	3.1622	3.1622	3.7962	1.0847	2.3639	2.3639	3.1622
C6	2.2139	1.5655	2.7115	2.2139	1.5655		2.2139	1.5655	3.1622	2.3639	3.7962	3.1622	2.3639	1.0847	3.1622	2.3639
C7	2.2139	2.7115	1.5655	2.2139	1.5655	2.2139		1.5655	3.1622	3.7962	2.3639	3.1622	2.3639	3.1622	1.0847	2.3639
C8	2.7115	2.2139	2.2139	1.5655	2.2139	1.5655	1.5655		3.7962	3.1622	3.1622	2.3639	3.1622	2.3639	2.3639	1.0847
H9	1.0847	2.3639	2.3639	3.1622	2.3639	3.1622	3.1622	3.7962		2.8180	2.8180	3.9853	2.8180	3.9853	3.9853	4.8810
H10	2.3639	1.0847	3.1622	2.3639	3.1622	2.3639	3.7962	3.1622	2.8180		3.9853	2.8180	3.9853	2.8180	4.8810	3.9853
H11	2.3639	3.1622	1.0847	2.3639	3.1622	3.7962	2.3639	3.1622	2.8180	3.9853		2.8180	3.9853	4.8810	2.8180	3.9853
H12	3.1622	2.3639	2.3639	1.0847	3.7962	3.1622	3.1622	2.3639	3.9853	2.8180	2.8180		4.8810	3.9853	3.9853	2.8180
H13	2.3639	3.1622	3.1622	3.7962	1.0847	2.3639	2.3639	3.1622	2.8180	3.9853	3.9853	4.8810		2.8180	2.8180	3.9853
H14	3.1622	2.3639	3.7962	3.1622	2.3639	1.0847	3.1622	2.3639	3.9853	2.8180	4.8810	3.9853	2.8180		3.9853	2.8180
H15	3.1622	3.7962	2.3639	3.1622	2.3639	3.1622	1.0847	2.3639	3.9853	4.8810	2.8180	3.9853	2.8180	3.9853		2.8180
H16	3.7962	3.1622	3.1622	2.3639	3.1622	2.3639	2.3639	1.0847	4.8810	3.9853	3.9853	2.8180	3.9853	2.8180	2.8180

picture of cubane state 1 conformation 1

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

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C8H8 (cubane)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)