CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-309.391719
Energy at 298.15K	-309.401842
HF Energy	-309.391719
Nuclear repulsion energy	368.432424

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/6-31G**

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	3177	3177	0.00	502.04	0.00	0.00
2	A_1g	1042	1042	0.00	51.51	0.00	0.00
3	A_2u	3143	3143	0.00	0.00	0.00	0.00
4	A_2u	1041	1041	0.00	0.00	0.00	0.00
5	E_g	1152	1152	0.00	0.35	0.75	0.86
5	E_g	1152	1152	0.00	0.35	0.75	0.86
6	E_g	938	938	0.00	37.57	0.75	0.86
6	E_g	938	938	0.00	37.57	0.75	0.86
7	E_u	1204	1204	0.00	0.00	0.00	0.00
7	E_u	1204	1204	0.00	0.00	0.00	0.00
8	E_u	629	629	0.00	0.00	0.00	0.00
8	E_u	629	629	0.00	0.00	0.00	0.00
9	T_1g	1179	1179	0.00	0.00	0.00	0.00
9	T_1g	1179	1179	0.00	0.00	0.00	0.00
9	T_1g	1179	1179	0.00	0.00	0.00	0.00
10	T_1u	3160	3160	116.88	0.00	0.00	0.00
10	T_1u	3160	3160	116.88	0.00	0.00	0.00
10	T_1u	3160	3160	116.88	0.00	0.00	0.00
11	T_1u	1299	1299	3.94	0.00	0.00	0.00
11	T_1u	1299	1299	3.94	0.00	0.00	0.00
11	T_1u	1299	1299	3.94	0.00	0.00	0.00
12	T_1u	891	891	8.06	0.00	0.00	0.00
12	T_1u	891	891	8.06	0.00	0.00	0.00
12	T_1u	891	891	8.06	0.00	0.00	0.00
13	T_2g	3153	3153	0.00	219.12	0.75	0.86
13	T_2g	3153	3153	0.00	219.12	0.75	0.86
13	T_2g	3153	3153	0.00	219.12	0.75	0.86
14	T_2g	1261	1261	0.00	10.77	0.75	0.86
14	T_2g	1261	1261	0.00	10.77	0.75	0.86
14	T_2g	1261	1261	0.00	10.77	0.75	0.86
15	T_2g	865	865	0.00	8.38	0.75	0.86
15	T_2g	865	865	0.00	8.38	0.75	0.86
15	T_2g	865	865	0.00	8.38	0.75	0.86
16	T_2g	683	683	0.00	1.12	0.75	0.86
16	T_2g	683	683	0.00	1.12	0.75	0.86
16	T_2g	683	683	0.00	1.12	0.75	0.86
17	T_2u	1112	1112	0.00	0.00	0.00	0.00
17	T_2u	1112	1112	0.00	0.00	0.00	0.00
17	T_2u	1112	1112	0.00	0.00	0.00	0.00
18	T_2u	867	867	0.00	0.00	0.00	0.00
18	T_2u	867	867	0.00	0.00	0.00	0.00
18	T_2u	867	867	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29829.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29829.9 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/6-31G**

A	B	C
0.11289	0.11289	0.11289

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	0.781	0.781
C2	-0.781	0.781	0.781
C3	0.781	0.781	-0.781
C4	-0.781	0.781	-0.781
C5	0.781	-0.781	0.781
C6	-0.781	-0.781	0.781
C7	0.781	-0.781	-0.781
C8	-0.781	-0.781	-0.781
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		1.5629	1.5629	2.2102	1.5629	2.2102	2.2102	2.7070	1.0896	2.3656	2.3656	3.1631	2.3656	3.1631	3.1631	3.7966
C2	1.5629		2.2102	1.5629	2.2102	1.5629	2.7070	2.2102	2.3656	1.0896	3.1631	2.3656	3.1631	2.3656	3.7966	3.1631
C3	1.5629	2.2102		1.5629	2.2102	2.7070	1.5629	2.2102	2.3656	3.1631	1.0896	2.3656	3.1631	3.7966	2.3656	3.1631
C4	2.2102	1.5629	1.5629		2.7070	2.2102	2.2102	1.5629	3.1631	2.3656	2.3656	1.0896	3.7966	3.1631	3.1631	2.3656
C5	1.5629	2.2102	2.2102	2.7070		1.5629	1.5629	2.2102	2.3656	3.1631	3.1631	3.7966	1.0896	2.3656	2.3656	3.1631
C6	2.2102	1.5629	2.7070	2.2102	1.5629		2.2102	1.5629	3.1631	2.3656	3.7966	3.1631	2.3656	1.0896	3.1631	2.3656
C7	2.2102	2.7070	1.5629	2.2102	1.5629	2.2102		1.5629	3.1631	3.7966	2.3656	3.1631	2.3656	3.1631	1.0896	2.3656
C8	2.7070	2.2102	2.2102	1.5629	2.2102	1.5629	1.5629		3.7966	3.1631	3.1631	2.3656	3.1631	2.3656	2.3656	1.0896
H9	1.0896	2.3656	2.3656	3.1631	2.3656	3.1631	3.1631	3.7966		2.8210	2.8210	3.9895	2.8210	3.9895	3.9895	4.8862
H10	2.3656	1.0896	3.1631	2.3656	3.1631	2.3656	3.7966	3.1631	2.8210		3.9895	2.8210	3.9895	2.8210	4.8862	3.9895
H11	2.3656	3.1631	1.0896	2.3656	3.1631	3.7966	2.3656	3.1631	2.8210	3.9895		2.8210	3.9895	4.8862	2.8210	3.9895
H12	3.1631	2.3656	2.3656	1.0896	3.7966	3.1631	3.1631	2.3656	3.9895	2.8210	2.8210		4.8862	3.9895	3.9895	2.8210
H13	2.3656	3.1631	3.1631	3.7966	1.0896	2.3656	2.3656	3.1631	2.8210	3.9895	3.9895	4.8862		2.8210	2.8210	3.9895
H14	3.1631	2.3656	3.7966	3.1631	2.3656	1.0896	3.1631	2.3656	3.9895	2.8210	4.8862	3.9895	2.8210		3.9895	2.8210
H15	3.1631	3.7966	2.3656	3.1631	2.3656	3.1631	1.0896	2.3656	3.9895	4.8862	2.8210	3.9895	2.8210	3.9895		2.8210
H16	3.7966	3.1631	3.1631	2.3656	3.1631	2.3656	2.3656	1.0896	4.8862	3.9895	3.9895	2.8210	3.9895	2.8210	2.8210

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/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.103
3	C	-0.103
4	C	-0.103
5	C	-0.103
6	C	-0.103
7	C	-0.103
8	C	-0.103
9	H	0.103
10	H	0.103
11	H	0.103
12	H	0.103
13	H	0.103
14	H	0.103
15	H	0.103
16	H	0.103

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	-45.805	0.000	0.000
y	0.000	-45.805	0.000
z	0.000	0.000	-45.805

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	9.850	0.000	0.000
y	0.000	9.850	0.000
z	0.000	0.000	9.850

<r²> (average value of r²) Å²

<r²>	164.291
(<r²>)^1/2	12.818

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: wB97X-D/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)