CCCBDB calculation results Page

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

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-309.328092
Energy at 298.15K	-309.338261
HF Energy	-309.328092
Nuclear repulsion energy	364.815076

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 wB97X-D/SDD

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	3233	3233	0.00	468.07	0.00	0.00
2	A_1g	1038	1038	0.00	88.03	0.00	0.00
3	A_2u	3180	3180	0.00	0.00	0.00	0.00
4	A_2u	1078	1078	0.00	0.00	0.00	0.00
5	E_g	1155	1155	0.00	4.67	0.75	0.86
5	E_g	1155	1155	0.00	4.67	0.75	0.86
6	E_g	949	949	0.00	29.19	0.75	0.86
6	E_g	949	949	0.00	29.19	0.75	0.86
7	E_u	1222	1222	0.00	0.00	0.00	0.00
7	E_u	1222	1222	0.00	0.00	0.00	0.00
8	E_u	635	635	0.00	0.00	0.00	0.00
8	E_u	635	635	0.00	0.00	0.00	0.00
9	T_1g	1200	1200	0.00	0.00	0.00	0.00
9	T_1g	1200	1200	0.00	0.00	0.00	0.00
9	T_1g	1200	1200	0.00	0.00	0.00	0.00
10	T_1u	3205	3205	122.64	0.00	0.00	0.00
10	T_1u	3205	3205	122.64	0.00	0.00	0.00
10	T_1u	3205	3205	122.64	0.00	0.00	0.00
11	T_1u	1290	1290	10.94	0.00	0.00	0.00
11	T_1u	1290	1290	10.94	0.00	0.00	0.00
11	T_1u	1290	1290	10.94	0.00	0.00	0.00
12	T_1u	889	889	22.24	0.00	0.00	0.00
12	T_1u	889	889	22.24	0.00	0.00	0.00
12	T_1u	889	889	22.24	0.00	0.00	0.00
13	T_2g	3193	3193	0.00	155.45	0.75	0.86
13	T_2g	3193	3193	0.00	155.45	0.75	0.86
13	T_2g	3193	3193	0.00	155.45	0.75	0.86
14	T_2g	1258	1258	0.00	7.32	0.75	0.86
14	T_2g	1258	1258	0.00	7.32	0.75	0.86
14	T_2g	1258	1258	0.00	7.32	0.75	0.86
15	T_2g	859	859	0.00	4.43	0.75	0.86
15	T_2g	859	859	0.00	4.43	0.75	0.86
15	T_2g	859	859	0.00	4.43	0.75	0.86
16	T_2g	709	709	0.00	3.85	0.75	0.86
16	T_2g	709	709	0.00	3.85	0.75	0.86
16	T_2g	709	709	0.00	3.85	0.75	0.86
17	T_2u	1120	1120	0.00	0.00	0.00	0.00
17	T_2u	1120	1120	0.00	0.00	0.00	0.00
17	T_2u	1120	1120	0.00	0.00	0.00	0.00
18	T_2u	874	874	0.00	0.00	0.00	0.00
18	T_2u	874	874	0.00	0.00	0.00	0.00
18	T_2u	874	874	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30121.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 30121.0 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 wB97X-D/SDD

A	B	C
0.11058	0.11058	0.11058

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

Geometric Data calculated at wB97X-D/SDD

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.791	0.791
C2	-0.791	0.791	0.791
C3	0.791	0.791	-0.791
C4	-0.791	0.791	-0.791
C5	0.791	-0.791	0.791
C6	-0.791	-0.791	0.791
C7	0.791	-0.791	-0.791
C8	-0.791	-0.791	-0.791
H9	1.418	1.418	1.418
H10	-1.418	1.418	1.418
H11	1.418	1.418	-1.418
H12	-1.418	1.418	-1.418
H13	1.418	-1.418	1.418
H14	-1.418	-1.418	1.418
H15	1.418	-1.418	-1.418
H16	-1.418	-1.418	-1.418

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5813	1.5813	2.2363	1.5813	2.2363	2.2363	2.7389	1.0865	2.3801	2.3801	3.1858	2.3801	3.1858	3.1858	3.8255
C2	1.5813		2.2363	1.5813	2.2363	1.5813	2.7389	2.2363	2.3801	1.0865	3.1858	2.3801	3.1858	2.3801	3.8255	3.1858
C3	1.5813	2.2363		1.5813	2.2363	2.7389	1.5813	2.2363	2.3801	3.1858	1.0865	2.3801	3.1858	3.8255	2.3801	3.1858
C4	2.2363	1.5813	1.5813		2.7389	2.2363	2.2363	1.5813	3.1858	2.3801	2.3801	1.0865	3.8255	3.1858	3.1858	2.3801
C5	1.5813	2.2363	2.2363	2.7389		1.5813	1.5813	2.2363	2.3801	3.1858	3.1858	3.8255	1.0865	2.3801	2.3801	3.1858
C6	2.2363	1.5813	2.7389	2.2363	1.5813		2.2363	1.5813	3.1858	2.3801	3.8255	3.1858	2.3801	1.0865	3.1858	2.3801
C7	2.2363	2.7389	1.5813	2.2363	1.5813	2.2363		1.5813	3.1858	3.8255	2.3801	3.1858	2.3801	3.1858	1.0865	2.3801
C8	2.7389	2.2363	2.2363	1.5813	2.2363	1.5813	1.5813		3.8255	3.1858	3.1858	2.3801	3.1858	2.3801	2.3801	1.0865
H9	1.0865	2.3801	2.3801	3.1858	2.3801	3.1858	3.1858	3.8255		2.8359	2.8359	4.0106	2.8359	4.0106	4.0106	4.9120
H10	2.3801	1.0865	3.1858	2.3801	3.1858	2.3801	3.8255	3.1858	2.8359		4.0106	2.8359	4.0106	2.8359	4.9120	4.0106
H11	2.3801	3.1858	1.0865	2.3801	3.1858	3.8255	2.3801	3.1858	2.8359	4.0106		2.8359	4.0106	4.9120	2.8359	4.0106
H12	3.1858	2.3801	2.3801	1.0865	3.8255	3.1858	3.1858	2.3801	4.0106	2.8359	2.8359		4.9120	4.0106	4.0106	2.8359
H13	2.3801	3.1858	3.1858	3.8255	1.0865	2.3801	2.3801	3.1858	2.8359	4.0106	4.0106	4.9120		2.8359	2.8359	4.0106
H14	3.1858	2.3801	3.8255	3.1858	2.3801	1.0865	3.1858	2.3801	4.0106	2.8359	4.9120	4.0106	2.8359		4.0106	2.8359
H15	3.1858	3.8255	2.3801	3.1858	2.3801	3.1858	1.0865	2.3801	4.0106	4.9120	2.8359	4.0106	2.8359	4.0106		2.8359
H16	3.8255	3.1858	3.1858	2.3801	3.1858	2.3801	2.3801	1.0865	4.9120	4.0106	4.0106	2.8359	4.0106	2.8359	2.8359

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 wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.248
2	C	-0.248
3	C	-0.248
4	C	-0.248
5	C	-0.248
6	C	-0.248
7	C	-0.248
8	C	-0.248
9	H	0.248
10	H	0.248
11	H	0.248
12	H	0.248
13	H	0.248
14	H	0.248
15	H	0.248
16	H	0.248

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	-46.127	0.000	0.000
y	0.000	-46.127	0.000
z	0.000	0.000	-46.127

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	9.654	0.000	0.000
y	0.000	9.654	0.000
z	0.000	0.000	9.654

<r²> (average value of r²) Å²

<r²>	167.086
(<r²>)^1/2	12.926

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: wB97X-D/SDD

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: wB97X-D/SDD

States and conformations

All results from a given calculation for C₈H₈ (cubane)