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	-309.379937
Energy at 298.15K	-309.390044
HF Energy	-309.379937
Nuclear repulsion energy	368.383814

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	3181	3017	0.00	495.89	0.00	0.00
2	A_1g	1044	990	0.00	50.66	0.00	0.00
3	A_2u	3145	2983	0.00	0.00	0.00	0.00
4	A_2u	1044	990	0.00	0.00	0.00	0.00
5	E_g	1155	1096	0.00	0.34	0.75	0.86
5	E_g	1155	1096	0.00	0.34	0.75	0.86
6	E_g	939	891	0.00	36.68	0.75	0.86
6	E_g	939	891	0.00	36.68	0.75	0.86
7	E_u	1207	1145	0.00	0.00	0.00	0.00
7	E_u	1207	1145	0.00	0.00	0.00	0.00
8	E_u	631	599	0.00	0.00	0.00	0.00
8	E_u	631	599	0.00	0.00	0.00	0.00
9	T_1g	1181	1120	0.00	0.00	0.00	0.00
9	T_1g	1181	1120	0.00	0.00	0.00	0.00
9	T_1g	1181	1120	0.00	0.00	0.00	0.00
10	T_1u	3163	3000	120.68	0.00	0.00	0.00
10	T_1u	3163	3000	120.68	0.00	0.00	0.00
10	T_1u	3163	3000	120.68	0.00	0.00	0.00
11	T_1u	1303	1236	4.23	0.00	0.00	0.00
11	T_1u	1303	1236	4.23	0.00	0.00	0.00
11	T_1u	1303	1236	4.23	0.00	0.00	0.00
12	T_1u	892	846	8.39	0.00	0.00	0.00
12	T_1u	892	846	8.39	0.00	0.00	0.00
12	T_1u	892	846	8.39	0.00	0.00	0.00
13	T_2g	3156	2993	0.00	220.52	0.75	0.86
13	T_2g	3156	2993	0.00	220.52	0.75	0.86
13	T_2g	3156	2993	0.00	220.52	0.75	0.86
14	T_2g	1265	1200	0.00	10.54	0.75	0.86
14	T_2g	1265	1200	0.00	10.54	0.75	0.86
14	T_2g	1265	1200	0.00	10.54	0.75	0.86
15	T_2g	866	822	0.00	8.24	0.75	0.86
15	T_2g	866	822	0.00	8.24	0.75	0.86
15	T_2g	866	822	0.00	8.24	0.75	0.86
16	T_2g	685	650	0.00	1.19	0.75	0.86
16	T_2g	685	650	0.00	1.19	0.75	0.86
16	T_2g	685	650	0.00	1.19	0.75	0.86
17	T_2u	1115	1057	0.00	0.00	0.00	0.00
17	T_2u	1115	1057	0.00	0.00	0.00	0.00
17	T_2u	1115	1057	0.00	0.00	0.00	0.00
18	T_2u	868	824	0.00	0.00	0.00	0.00
18	T_2u	868	824	0.00	0.00	0.00	0.00
18	T_2u	868	824	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29879.6 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 28340.8 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
0.11287	0.11287	0.11287

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		1.5630	1.5630	2.2104	1.5630	2.2104	2.2104	2.7071	1.0903	2.3663	2.3663	3.1639	2.3663	3.1639	3.1639	3.7974
C2	1.5630		2.2104	1.5630	2.2104	1.5630	2.7071	2.2104	2.3663	1.0903	3.1639	2.3663	3.1639	2.3663	3.7974	3.1639
C3	1.5630	2.2104		1.5630	2.2104	2.7071	1.5630	2.2104	2.3663	3.1639	1.0903	2.3663	3.1639	3.7974	2.3663	3.1639
C4	2.2104	1.5630	1.5630		2.7071	2.2104	2.2104	1.5630	3.1639	2.3663	2.3663	1.0903	3.7974	3.1639	3.1639	2.3663
C5	1.5630	2.2104	2.2104	2.7071		1.5630	1.5630	2.2104	2.3663	3.1639	3.1639	3.7974	1.0903	2.3663	2.3663	3.1639
C6	2.2104	1.5630	2.7071	2.2104	1.5630		2.2104	1.5630	3.1639	2.3663	3.7974	3.1639	2.3663	1.0903	3.1639	2.3663
C7	2.2104	2.7071	1.5630	2.2104	1.5630	2.2104		1.5630	3.1639	3.7974	2.3663	3.1639	2.3663	3.1639	1.0903	2.3663
C8	2.7071	2.2104	2.2104	1.5630	2.2104	1.5630	1.5630		3.7974	3.1639	3.1639	2.3663	3.1639	2.3663	2.3663	1.0903
H9	1.0903	2.3663	2.3663	3.1639	2.3663	3.1639	3.1639	3.7974		2.8219	2.8219	3.9908	2.8219	3.9908	3.9908	4.8878
H10	2.3663	1.0903	3.1639	2.3663	3.1639	2.3663	3.7974	3.1639	2.8219		3.9908	2.8219	3.9908	2.8219	4.8878	3.9908
H11	2.3663	3.1639	1.0903	2.3663	3.1639	3.7974	2.3663	3.1639	2.8219	3.9908		2.8219	3.9908	4.8878	2.8219	3.9908
H12	3.1639	2.3663	2.3663	1.0903	3.7974	3.1639	3.1639	2.3663	3.9908	2.8219	2.8219		4.8878	3.9908	3.9908	2.8219
H13	2.3663	3.1639	3.1639	3.7974	1.0903	2.3663	2.3663	3.1639	2.8219	3.9908	3.9908	4.8878		2.8219	2.8219	3.9908
H14	3.1639	2.3663	3.7974	3.1639	2.3663	1.0903	3.1639	2.3663	3.9908	2.8219	4.8878	3.9908	2.8219		3.9908	2.8219
H15	3.1639	3.7974	2.3663	3.1639	2.3663	3.1639	1.0903	2.3663	3.9908	4.8878	2.8219	3.9908	2.8219	3.9908		2.8219
H16	3.7974	3.1639	3.1639	2.3663	3.1639	2.3663	2.3663	1.0903	4.8878	3.9908	3.9908	2.8219	3.9908	2.8219	2.8219

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	-0.149
2	C	-0.149
3	C	-0.149
4	C	-0.149
5	C	-0.149
6	C	-0.149
7	C	-0.149
8	C	-0.149
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.149
14	H	0.149
15	H	0.149
16	H	0.149

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	-45.750	0.000	0.000
y	0.000	-45.750	0.000
z	0.000	0.000	-45.750

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	9.764	0.000	0.000
y	0.000	9.764	0.000
z	0.000	0.000	9.764

<r²> (average value of r²) Å²

<r²>	164.297
(<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)