CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVQZ

	hartrees
Energy at 0K	-309.496108
Energy at 298.15K	-309.506246
HF Energy	-309.496108
Nuclear repulsion energy	369.288622

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-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	3161	3161	0.00	674.34	0.00	0.00
2	A_1g	1046	1046	0.00	68.03	0.00	0.00
3	A_2u	3125	3125	0.00	0.00	0.00	0.00
4	A_2u	1053	1053	0.00	0.00	0.00	0.00
5	E_g	1144	1144	0.00	0.22	0.75	0.86
5	E_g	1144	1144	0.00	0.22	0.75	0.86
6	E_g	933	933	0.00	22.95	0.75	0.86
6	E_g	933	933	0.00	22.95	0.75	0.86
7	E_u	1196	1196	0.00	0.00	0.00	0.00
7	E_u	1196	1196	0.00	0.00	0.00	0.00
8	E_u	630	630	0.00	0.00	0.00	0.00
8	E_u	630	630	0.00	0.00	0.00	0.00
9	T_1g	1178	1178	0.00	0.00	0.00	0.00
9	T_1g	1178	1178	0.00	0.00	0.75	0.86
9	T_1g	1178	1178	0.00	0.00	0.00	0.00
10	T_1u	3143	3143	114.55	0.00	0.00	0.00
10	T_1u	3143	3143	114.55	0.00	0.00	0.00
10	T_1u	3143	3143	114.55	0.00	0.00	0.00
11	T_1u	1290	1290	5.26	0.00	0.00	0.00
11	T_1u	1290	1290	5.26	0.00	0.00	0.00
11	T_1u	1290	1290	5.26	0.00	0.00	0.00
12	T_1u	889	889	10.64	0.00	0.00	0.00
12	T_1u	889	889	10.64	0.00	0.00	0.00
12	T_1u	889	889	10.64	0.00	0.00	0.00
13	T_2g	3135	3135	0.00	233.26	0.75	0.86
13	T_2g	3135	3135	0.00	233.26	0.75	0.86
13	T_2g	3135	3135	0.00	233.26	0.75	0.86
14	T_2g	1248	1248	0.00	6.70	0.75	0.86
14	T_2g	1248	1248	0.00	6.70	0.75	0.86
14	T_2g	1248	1248	0.00	6.70	0.75	0.86
15	T_2g	863	863	0.00	2.83	0.75	0.86
15	T_2g	863	863	0.00	2.83	0.75	0.86
15	T_2g	863	863	0.00	2.83	0.75	0.86
16	T_2g	680	680	0.00	0.63	0.75	0.86
16	T_2g	680	680	0.00	0.63	0.75	0.86
16	T_2g	680	680	0.00	0.63	0.75	0.86
17	T_2u	1101	1101	0.00	0.00	0.00	0.00
17	T_2u	1101	1101	0.00	0.00	0.00	0.00
17	T_2u	1101	1101	0.00	0.00	0.00	0.00
18	T_2u	859	859	0.00	0.00	0.00	0.00
18	T_2u	859	859	0.00	0.00	0.00	0.00
18	T_2u	859	859	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29675.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29675.2 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-pVQZ

A	B	C
0.11340	0.11340	0.11340

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

Geometric Data calculated at wB97X-D/cc-pVQZ

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	1.406	1.406	1.406
H10	-1.406	1.406	1.406
H11	1.406	1.406	-1.406
H12	-1.406	1.406	-1.406
H13	1.406	-1.406	1.406
H14	-1.406	-1.406	1.406
H15	1.406	-1.406	-1.406
H16	-1.406	-1.406	-1.406

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5597	1.5597	2.2057	1.5597	2.2057	2.2057	2.7014	1.0851	2.3588	2.3588	3.1545	2.3588	3.1545	3.1545	3.7865
C2	1.5597		2.2057	1.5597	2.2057	1.5597	2.7014	2.2057	2.3588	1.0851	3.1545	2.3588	3.1545	2.3588	3.7865	3.1545
C3	1.5597	2.2057		1.5597	2.2057	2.7014	1.5597	2.2057	2.3588	3.1545	1.0851	2.3588	3.1545	3.7865	2.3588	3.1545
C4	2.2057	1.5597	1.5597		2.7014	2.2057	2.2057	1.5597	3.1545	2.3588	2.3588	1.0851	3.7865	3.1545	3.1545	2.3588
C5	1.5597	2.2057	2.2057	2.7014		1.5597	1.5597	2.2057	2.3588	3.1545	3.1545	3.7865	1.0851	2.3588	2.3588	3.1545
C6	2.2057	1.5597	2.7014	2.2057	1.5597		2.2057	1.5597	3.1545	2.3588	3.7865	3.1545	2.3588	1.0851	3.1545	2.3588
C7	2.2057	2.7014	1.5597	2.2057	1.5597	2.2057		1.5597	3.1545	3.7865	2.3588	3.1545	2.3588	3.1545	1.0851	2.3588
C8	2.7014	2.2057	2.2057	1.5597	2.2057	1.5597	1.5597		3.7865	3.1545	3.1545	2.3588	3.1545	2.3588	2.3588	1.0851
H9	1.0851	2.3588	2.3588	3.1545	2.3588	3.1545	3.1545	3.7865		2.8126	2.8126	3.9776	2.8126	3.9776	3.9776	4.8715
H10	2.3588	1.0851	3.1545	2.3588	3.1545	2.3588	3.7865	3.1545	2.8126		3.9776	2.8126	3.9776	2.8126	4.8715	3.9776
H11	2.3588	3.1545	1.0851	2.3588	3.1545	3.7865	2.3588	3.1545	2.8126	3.9776		2.8126	3.9776	4.8715	2.8126	3.9776
H12	3.1545	2.3588	2.3588	1.0851	3.7865	3.1545	3.1545	2.3588	3.9776	2.8126	2.8126		4.8715	3.9776	3.9776	2.8126
H13	2.3588	3.1545	3.1545	3.7865	1.0851	2.3588	2.3588	3.1545	2.8126	3.9776	3.9776	4.8715		2.8126	2.8126	3.9776
H14	3.1545	2.3588	3.7865	3.1545	2.3588	1.0851	3.1545	2.3588	3.9776	2.8126	4.8715	3.9776	2.8126		3.9776	2.8126
H15	3.1545	3.7865	2.3588	3.1545	2.3588	3.1545	1.0851	2.3588	3.9776	4.8715	2.8126	3.9776	2.8126	3.9776		2.8126
H16	3.7865	3.1545	3.1545	2.3588	3.1545	2.3588	2.3588	1.0851	4.8715	3.9776	3.9776	2.8126	3.9776	2.8126	2.8126

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-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.018
2	C	-0.018
3	C	-0.018
4	C	-0.018
5	C	-0.018
6	C	-0.018
7	C	-0.018
8	C	-0.018
9	H	0.018
10	H	0.018
11	H	0.018
12	H	0.018
13	H	0.018
14	H	0.018
15	H	0.018
16	H	0.018

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	-46.340	0.000	0.000
y	0.000	-46.340	0.000
z	0.000	0.000	-46.340

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	10.978	0.000	0.000
y	0.000	10.978	0.000
z	0.000	0.000	10.978

<r²> (average value of r²) Å²

<r²>	163.981
(<r²>)^1/2	12.806

All results from a given calculation for C₈H₈ (cubane)

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

States and conformations

All results from a given calculation for C₈H₈ (cubane)