CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVQZ

	hartrees
Energy at 0K	-309.365191
Energy at 298.15K	-309.375045
HF Energy	-309.365191
Nuclear repulsion energy	366.868253

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 B97D3/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3075	3075	0.00	838.09	0.00	0.00
2	A_1g	992	992	0.00	70.99	0.00	0.00
3	A_2u	3038	3038	0.00	0.00	0.00	0.00
4	A_2u	1027	1027	0.00	0.00	0.00	0.00
5	E_g	1081	1081	0.00	0.03	0.75	0.86
5	E_g	1081	1081	0.00	0.03	0.75	0.86
6	E_g	896	896	0.00	22.82	0.75	0.86
6	E_g	896	896	0.00	22.82	0.75	0.86
7	E_u	1151	1151	0.00	0.00	0.00	0.00
7	E_u	1151	1151	0.00	0.00	0.00	0.00
8	E_u	607	607	0.00	0.00	0.00	0.00
8	E_u	607	607	0.00	0.00	0.00	0.00
9	T_1g	1134	1134	0.00	0.00	0.75	0.86
9	T_1g	1134	1134	0.00	0.00	0.00	0.00
9	T_1g	1134	1134	0.00	0.00	0.75	0.86
10	T_1u	3055	3055	169.61	0.00	0.00	0.00
10	T_1u	3055	3055	169.61	0.00	0.00	0.00
10	T_1u	3055	3055	169.61	0.00	0.00	0.00
11	T_1u	1236	1236	4.38	0.00	0.00	0.00
11	T_1u	1236	1236	4.38	0.00	0.00	0.00
11	T_1u	1236	1236	4.38	0.00	0.00	0.00
12	T_1u	846	846	8.48	0.00	0.00	0.00
12	T_1u	846	846	8.48	0.00	0.00	0.00
12	T_1u	846	846	8.48	0.00	0.00	0.00
13	T_2g	3049	3049	0.00	302.01	0.75	0.86
13	T_2g	3049	3049	0.00	302.01	0.75	0.86
13	T_2g	3049	3049	0.00	302.01	0.75	0.86
14	T_2g	1186	1186	0.00	6.06	0.75	0.86
14	T_2g	1186	1186	0.00	6.06	0.75	0.86
14	T_2g	1186	1186	0.00	6.06	0.75	0.86
15	T_2g	820	820	0.00	1.32	0.75	0.86
15	T_2g	820	820	0.00	1.32	0.75	0.86
15	T_2g	820	820	0.00	1.32	0.75	0.86
16	T_2g	665	665	0.00	0.33	0.75	0.86
16	T_2g	665	665	0.00	0.33	0.75	0.86
16	T_2g	665	665	0.00	0.33	0.75	0.86
17	T_2u	1032	1032	0.00	0.00	0.00	0.00
17	T_2u	1032	1032	0.00	0.00	0.00	0.00
17	T_2u	1032	1032	0.00	0.00	0.00	0.00
18	T_2u	819	819	0.00	0.00	0.00	0.00
18	T_2u	819	819	0.00	0.00	0.00	0.00
18	T_2u	819	819	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28564.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28564.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVQZ

A	B	C
0.11190	0.11190	0.11190

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

Geometric Data calculated at B97D3/aug-cc-pVQZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.785	0.785
C2	-0.785	0.785	0.785
C3	0.785	0.785	-0.785
C4	-0.785	0.785	-0.785
C5	0.785	-0.785	0.785
C6	-0.785	-0.785	0.785
C7	0.785	-0.785	-0.785
C8	-0.785	-0.785	-0.785
H9	1.415	1.415	1.415
H10	-1.415	1.415	1.415
H11	1.415	1.415	-1.415
H12	-1.415	1.415	-1.415
H13	1.415	-1.415	1.415
H14	-1.415	-1.415	1.415
H15	1.415	-1.415	-1.415
H16	-1.415	-1.415	-1.415

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5704	1.5704	2.2208	1.5704	2.2208	2.2208	2.7200	1.0903	2.3732	2.3732	3.1741	2.3732	3.1741	3.1741	3.8103
C2	1.5704		2.2208	1.5704	2.2208	1.5704	2.7200	2.2208	2.3732	1.0903	3.1741	2.3732	3.1741	2.3732	3.8103	3.1741
C3	1.5704	2.2208		1.5704	2.2208	2.7200	1.5704	2.2208	2.3732	3.1741	1.0903	2.3732	3.1741	3.8103	2.3732	3.1741
C4	2.2208	1.5704	1.5704		2.7200	2.2208	2.2208	1.5704	3.1741	2.3732	2.3732	1.0903	3.8103	3.1741	3.1741	2.3732
C5	1.5704	2.2208	2.2208	2.7200		1.5704	1.5704	2.2208	2.3732	3.1741	3.1741	3.8103	1.0903	2.3732	2.3732	3.1741
C6	2.2208	1.5704	2.7200	2.2208	1.5704		2.2208	1.5704	3.1741	2.3732	3.8103	3.1741	2.3732	1.0903	3.1741	2.3732
C7	2.2208	2.7200	1.5704	2.2208	1.5704	2.2208		1.5704	3.1741	3.8103	2.3732	3.1741	2.3732	3.1741	1.0903	2.3732
C8	2.7200	2.2208	2.2208	1.5704	2.2208	1.5704	1.5704		3.8103	3.1741	3.1741	2.3732	3.1741	2.3732	2.3732	1.0903
H9	1.0903	2.3732	2.3732	3.1741	2.3732	3.1741	3.1741	3.8103		2.8293	2.8293	4.0013	2.8293	4.0013	4.0013	4.9006
H10	2.3732	1.0903	3.1741	2.3732	3.1741	2.3732	3.8103	3.1741	2.8293		4.0013	2.8293	4.0013	2.8293	4.9006	4.0013
H11	2.3732	3.1741	1.0903	2.3732	3.1741	3.8103	2.3732	3.1741	2.8293	4.0013		2.8293	4.0013	4.9006	2.8293	4.0013
H12	3.1741	2.3732	2.3732	1.0903	3.8103	3.1741	3.1741	2.3732	4.0013	2.8293	2.8293		4.9006	4.0013	4.0013	2.8293
H13	2.3732	3.1741	3.1741	3.8103	1.0903	2.3732	2.3732	3.1741	2.8293	4.0013	4.0013	4.9006		2.8293	2.8293	4.0013
H14	3.1741	2.3732	3.8103	3.1741	2.3732	1.0903	3.1741	2.3732	4.0013	2.8293	4.9006	4.0013	2.8293		4.0013	2.8293
H15	3.1741	3.8103	2.3732	3.1741	2.3732	3.1741	1.0903	2.3732	4.0013	4.9006	2.8293	4.0013	2.8293	4.0013		2.8293
H16	3.8103	3.1741	3.1741	2.3732	3.1741	2.3732	2.3732	1.0903	4.9006	4.0013	4.0013	2.8293	4.0013	2.8293	2.8293

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
Charges from optimized geometry at B97D3/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.411
2	C	-0.411
3	C	-0.411
4	C	-0.411
5	C	-0.411
6	C	-0.411
7	C	-0.411
8	C	-0.411
9	H	0.411
10	H	0.411
11	H	0.411
12	H	0.411
13	H	0.411
14	H	0.411
15	H	0.411
16	H	0.411

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.008	0.000	0.000
y	0.000	-47.008	0.000
z	0.000	0.000	-47.008

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.845	0.000	0.000
y	0.000	11.845	0.000
z	0.000	0.000	11.845

<r²> (average value of r²) Å²

<r²>	166.170
(<r²>)^1/2	12.891

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B97D3/aug-cc-pVQZ

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: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)