CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVQZ

	hartrees
Energy at 0K	-309.497215
Energy at 298.15K	-309.507351
HF Energy	-309.497215
Nuclear repulsion energy	369.278422

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/aug-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	699.54	0.00	0.00
2	A_1g	1046	1046	0.00	71.68	0.00	0.00
3	A_2u	3126	3126	0.00	0.00	0.00	0.00
4	A_2u	1053	1053	0.00	0.00	0.00	0.00
5	E_g	1145	1145	0.00	0.36	0.75	0.86
5	E_g	1145	1145	0.00	0.36	0.75	0.86
6	E_g	933	933	0.00	20.65	0.75	0.86
6	E_g	933	933	0.00	20.65	0.75	0.86
7	E_u	1195	1195	0.00	0.00	0.00	0.00
7	E_u	1195	1195	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	1178	1178	0.00	0.00	0.75	0.00
9	T_1g	1178	1178	0.00	0.00	0.00	0.00
9	T_1g	1178	1178	0.00	0.00	0.00	0.00
10	T_1u	3143	3143	114.47	0.00	0.00	0.00
10	T_1u	3143	3143	114.47	0.00	0.00	0.00
10	T_1u	3143	3143	114.47	0.00	0.00	0.00
11	T_1u	1291	1291	5.34	0.00	0.00	0.00
11	T_1u	1291	1291	5.34	0.00	0.00	0.00
11	T_1u	1291	1291	5.34	0.00	0.00	0.00
12	T_1u	890	890	10.67	0.00	0.00	0.00
12	T_1u	890	890	10.67	0.00	0.00	0.00
12	T_1u	890	890	10.67	0.00	0.00	0.00
13	T_2g	3135	3135	0.00	231.54	0.75	0.86
13	T_2g	3135	3135	0.00	231.54	0.75	0.86
13	T_2g	3135	3135	0.00	231.54	0.75	0.86
14	T_2g	1248	1248	0.00	5.98	0.75	0.86
14	T_2g	1248	1248	0.00	5.98	0.75	0.86
14	T_2g	1248	1248	0.00	5.98	0.75	0.86
15	T_2g	862	862	0.00	2.01	0.75	0.86
15	T_2g	862	862	0.00	2.01	0.75	0.86
15	T_2g	862	862	0.00	2.01	0.75	0.86
16	T_2g	680	680	0.00	0.53	0.75	0.86
16	T_2g	680	680	0.00	0.53	0.75	0.86
16	T_2g	680	680	0.00	0.53	0.75	0.86
17	T_2u	1100	1100	0.00	0.00	0.00	0.00
17	T_2u	1100	1100	0.00	0.00	0.00	0.00
17	T_2u	1100	1100	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) 29671.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29671.7 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/aug-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/aug-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	2.2058	1.5597	2.2058	2.2058	2.7015	1.0851	2.3589	2.3589	3.1546	2.3589	3.1546	3.1546	3.7866
C2	1.5597		2.2058	1.5597	2.2058	1.5597	2.7015	2.2058	2.3589	1.0851	3.1546	2.3589	3.1546	2.3589	3.7866	3.1546
C3	1.5597	2.2058		1.5597	2.2058	2.7015	1.5597	2.2058	2.3589	3.1546	1.0851	2.3589	3.1546	3.7866	2.3589	3.1546
C4	2.2058	1.5597	1.5597		2.7015	2.2058	2.2058	1.5597	3.1546	2.3589	2.3589	1.0851	3.7866	3.1546	3.1546	2.3589
C5	1.5597	2.2058	2.2058	2.7015		1.5597	1.5597	2.2058	2.3589	3.1546	3.1546	3.7866	1.0851	2.3589	2.3589	3.1546
C6	2.2058	1.5597	2.7015	2.2058	1.5597		2.2058	1.5597	3.1546	2.3589	3.7866	3.1546	2.3589	1.0851	3.1546	2.3589
C7	2.2058	2.7015	1.5597	2.2058	1.5597	2.2058		1.5597	3.1546	3.7866	2.3589	3.1546	2.3589	3.1546	1.0851	2.3589
C8	2.7015	2.2058	2.2058	1.5597	2.2058	1.5597	1.5597		3.7866	3.1546	3.1546	2.3589	3.1546	2.3589	2.3589	1.0851
H9	1.0851	2.3589	2.3589	3.1546	2.3589	3.1546	3.1546	3.7866		2.8127	2.8127	3.9778	2.8127	3.9778	3.9778	4.8717
H10	2.3589	1.0851	3.1546	2.3589	3.1546	2.3589	3.7866	3.1546	2.8127		3.9778	2.8127	3.9778	2.8127	4.8717	3.9778
H11	2.3589	3.1546	1.0851	2.3589	3.1546	3.7866	2.3589	3.1546	2.8127	3.9778		2.8127	3.9778	4.8717	2.8127	3.9778
H12	3.1546	2.3589	2.3589	1.0851	3.7866	3.1546	3.1546	2.3589	3.9778	2.8127	2.8127		4.8717	3.9778	3.9778	2.8127
H13	2.3589	3.1546	3.1546	3.7866	1.0851	2.3589	2.3589	3.1546	2.8127	3.9778	3.9778	4.8717		2.8127	2.8127	3.9778
H14	3.1546	2.3589	3.7866	3.1546	2.3589	1.0851	3.1546	2.3589	3.9778	2.8127	4.8717	3.9778	2.8127		3.9778	2.8127
H15	3.1546	3.7866	2.3589	3.1546	2.3589	3.1546	1.0851	2.3589	3.9778	4.8717	2.8127	3.9778	2.8127	3.9778		2.8127
H16	3.7866	3.1546	3.1546	2.3589	3.1546	2.3589	2.3589	1.0851	4.8717	3.9778	3.9778	2.8127	3.9778	2.8127	2.8127

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/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	0.001
3	C	0.001
4	C	0.001
5	C	0.001
6	C	0.001
7	C	0.001
8	C	0.001
9	H	-0.001
10	H	-0.001
11	H	-0.001
12	H	-0.001
13	H	-0.001
14	H	-0.001
15	H	-0.001
16	H	-0.001

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	-46.363	0.000	0.000
y	0.000	-46.363	0.000
z	0.000	0.000	-46.363

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	11.121	0.000	0.000
y	0.000	11.121	0.000
z	0.000	0.000	11.121

<r²> (average value of r²) Å²

<r²>	164.003
(<r²>)^1/2	12.806

All results from a given calculation for C₈H₈ (cubane)

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

States and conformations

All results from a given calculation for C₈H₈ (cubane)