CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-309.473046
Energy at 298.15K	-309.483186
HF Energy	-309.473046
Nuclear repulsion energy	369.169211

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/cc-pVTZ

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	3162	3023	0.00	639.37	0.00	0.00
2	A_1g	1043	997	0.00	65.73	0.00	0.00
3	A_2u	3126	2989	0.00	0.00	0.00	0.00
4	A_2u	1053	1006	0.00	0.00	0.00	0.00
5	E_g	1143	1092	0.00	0.17	0.75	0.86
5	E_g	1143	1092	0.00	0.17	0.75	0.86
6	E_g	931	890	0.00	24.99	0.75	0.86
6	E_g	931	890	0.00	24.99	0.75	0.86
7	E_u	1192	1140	0.00	0.00	0.00	0.00
7	E_u	1192	1140	0.00	0.00	0.00	0.00
8	E_u	629	602	0.00	0.00	0.00	0.00
8	E_u	629	602	0.00	0.00	0.00	0.00
9	T_1g	1177	1125	0.00	0.00	0.00	0.00
9	T_1g	1177	1125	0.00	0.00	0.00	0.00
9	T_1g	1177	1125	0.00	0.00	0.00	0.00
10	T_1u	3144	3006	114.68	0.00	0.00	0.00
10	T_1u	3144	3006	114.68	0.00	0.00	0.00
10	T_1u	3144	3006	114.68	0.00	0.00	0.00
11	T_1u	1289	1232	4.99	0.00	0.00	0.00
11	T_1u	1289	1232	4.99	0.00	0.00	0.00
11	T_1u	1289	1232	4.99	0.00	0.00	0.00
12	T_1u	887	848	10.84	0.00	0.00	0.00
12	T_1u	887	848	10.84	0.00	0.00	0.00
12	T_1u	887	848	10.84	0.00	0.00	0.00
13	T_2g	3136	2998	0.00	235.21	0.75	0.86
13	T_2g	3136	2998	0.00	235.21	0.75	0.86
13	T_2g	3136	2998	0.00	235.21	0.75	0.86
14	T_2g	1247	1192	0.00	6.95	0.75	0.86
14	T_2g	1247	1192	0.00	6.95	0.75	0.86
14	T_2g	1247	1192	0.00	6.95	0.75	0.86
15	T_2g	860	822	0.00	3.82	0.75	0.86
15	T_2g	860	822	0.00	3.82	0.75	0.86
15	T_2g	860	822	0.00	3.82	0.75	0.86
16	T_2g	680	650	0.00	0.86	0.75	0.86
16	T_2g	680	650	0.00	0.86	0.75	0.86
16	T_2g	680	650	0.00	0.86	0.75	0.86
17	T_2u	1099	1051	0.00	0.00	0.00	0.00
17	T_2u	1099	1051	0.00	0.00	0.00	0.00
17	T_2u	1099	1051	0.00	0.00	0.00	0.00
18	T_2u	857	820	0.00	0.00	0.00	0.00
18	T_2u	857	820	0.00	0.00	0.00	0.00
18	T_2u	857	820	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29652.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 28347.6 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/cc-pVTZ

A	B	C
0.11333	0.11333	0.11333

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	0.780	0.780
C2	-0.780	0.780	0.780
C3	0.780	0.780	-0.780
C4	-0.780	0.780	-0.780
C5	0.780	-0.780	0.780
C6	-0.780	-0.780	0.780
C7	0.780	-0.780	-0.780
C8	-0.780	-0.780	-0.780
H9	1.407	1.407	1.407
H10	-1.407	1.407	1.407
H11	1.407	1.407	-1.407
H12	-1.407	1.407	-1.407
H13	1.407	-1.407	1.407
H14	-1.407	-1.407	1.407
H15	1.407	-1.407	-1.407
H16	-1.407	-1.407	-1.407

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5602	1.5602	2.2064	1.5602	2.2064	2.2064	2.7023	1.0854	2.3596	2.3596	3.1555	2.3596	3.1555	3.1555	3.7877
C2	1.5602		2.2064	1.5602	2.2064	1.5602	2.7023	2.2064	2.3596	1.0854	3.1555	2.3596	3.1555	2.3596	3.7877	3.1555
C3	1.5602	2.2064		1.5602	2.2064	2.7023	1.5602	2.2064	2.3596	3.1555	1.0854	2.3596	3.1555	3.7877	2.3596	3.1555
C4	2.2064	1.5602	1.5602		2.7023	2.2064	2.2064	1.5602	3.1555	2.3596	2.3596	1.0854	3.7877	3.1555	3.1555	2.3596
C5	1.5602	2.2064	2.2064	2.7023		1.5602	1.5602	2.2064	2.3596	3.1555	3.1555	3.7877	1.0854	2.3596	2.3596	3.1555
C6	2.2064	1.5602	2.7023	2.2064	1.5602		2.2064	1.5602	3.1555	2.3596	3.7877	3.1555	2.3596	1.0854	3.1555	2.3596
C7	2.2064	2.7023	1.5602	2.2064	1.5602	2.2064		1.5602	3.1555	3.7877	2.3596	3.1555	2.3596	3.1555	1.0854	2.3596
C8	2.7023	2.2064	2.2064	1.5602	2.2064	1.5602	1.5602		3.7877	3.1555	3.1555	2.3596	3.1555	2.3596	2.3596	1.0854
H9	1.0854	2.3596	2.3596	3.1555	2.3596	3.1555	3.1555	3.7877		2.8135	2.8135	3.9789	2.8135	3.9789	3.9789	4.8731
H10	2.3596	1.0854	3.1555	2.3596	3.1555	2.3596	3.7877	3.1555	2.8135		3.9789	2.8135	3.9789	2.8135	4.8731	3.9789
H11	2.3596	3.1555	1.0854	2.3596	3.1555	3.7877	2.3596	3.1555	2.8135	3.9789		2.8135	3.9789	4.8731	2.8135	3.9789
H12	3.1555	2.3596	2.3596	1.0854	3.7877	3.1555	3.1555	2.3596	3.9789	2.8135	2.8135		4.8731	3.9789	3.9789	2.8135
H13	2.3596	3.1555	3.1555	3.7877	1.0854	2.3596	2.3596	3.1555	2.8135	3.9789	3.9789	4.8731		2.8135	2.8135	3.9789
H14	3.1555	2.3596	3.7877	3.1555	2.3596	1.0854	3.1555	2.3596	3.9789	2.8135	4.8731	3.9789	2.8135		3.9789	2.8135
H15	3.1555	3.7877	2.3596	3.1555	2.3596	3.1555	1.0854	2.3596	3.9789	4.8731	2.8135	3.9789	2.8135	3.9789		2.8135
H16	3.7877	3.1555	3.1555	2.3596	3.1555	2.3596	2.3596	1.0854	4.8731	3.9789	3.9789	2.8135	3.9789	2.8135	2.8135

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/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.088
6	C	-0.088
7	C	-0.088
8	C	-0.088
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088
13	H	0.088
14	H	0.088
15	H	0.088
16	H	0.088

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	-46.351	0.000	0.000
y	0.000	-46.351	0.000
z	0.000	0.000	-46.351

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	10.786	0.000	0.000
y	0.000	10.786	0.000
z	0.000	0.000	10.786

<r²> (average value of r²) Å²

<r²>	164.075
(<r²>)^1/2	12.809

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)