CCCBDB calculation results Page

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

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-305.396417
Energy at 298.15K	-305.406187
HF Energy	-305.396417
Nuclear repulsion energy	362.082477

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 PBEPBE/STO-3G

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	3366	3075	0.00	215.97	0.00	0.00
2	A_1g	1084	991	0.00	34.35	0.00	0.00
3	A_2u	3328	3040	0.00	0.00	0.00	0.00
4	A_2u	1102	1007	0.00	0.00	0.00	0.00
5	E_g	1211	1106	0.00	0.17	0.75	0.86
5	E_g	1211	1106	0.00	0.17	0.75	0.86
6	E_g	975	891	0.00	38.03	0.75	0.86
6	E_g	975	891	0.00	38.03	0.75	0.86
7	E_u	1220	1114	0.00	0.00	0.00	0.00
7	E_u	1220	1114	0.00	0.00	0.00	0.00
8	E_u	659	602	0.00	0.00	0.00	0.00
8	E_u	659	602	0.00	0.00	0.00	0.00
9	T_1g	1198	1095	0.00	0.00	0.00	0.00
9	T_1g	1198	1095	0.00	0.00	0.00	0.00
9	T_1g	1198	1095	0.00	0.00	0.00	0.00
10	T_1u	3348	3059	4.03	0.00	0.00	0.00
10	T_1u	3348	3059	4.03	0.00	0.00	0.00
10	T_1u	3348	3059	4.03	0.00	0.00	0.00
11	T_1u	1344	1228	0.82	0.00	0.00	0.00
11	T_1u	1344	1228	0.82	0.00	0.00	0.00
11	T_1u	1344	1228	0.82	0.00	0.00	0.00
12	T_1u	921	842	0.92	0.00	0.00	0.00
12	T_1u	921	842	0.92	0.00	0.00	0.00
12	T_1u	921	842	0.92	0.00	0.00	0.00
13	T_2g	3338	3050	0.00	99.40	0.75	0.86
13	T_2g	3338	3050	0.00	99.40	0.75	0.86
13	T_2g	3338	3050	0.00	99.40	0.75	0.86
14	T_2g	1328	1213	0.00	12.63	0.75	0.86
14	T_2g	1328	1213	0.00	12.63	0.75	0.86
14	T_2g	1328	1213	0.00	12.63	0.75	0.86
15	T_2g	904	826	0.00	9.31	0.75	0.86
15	T_2g	904	826	0.00	9.31	0.75	0.86
15	T_2g	904	826	0.00	9.31	0.75	0.86
16	T_2g	736	672	0.00	0.95	0.75	0.86
16	T_2g	736	672	0.00	0.95	0.75	0.86
16	T_2g	736	672	0.00	0.95	0.75	0.86
17	T_2u	1185	1082	0.00	0.00	0.00	0.00
17	T_2u	1185	1082	0.00	0.00	0.00	0.00
17	T_2u	1185	1082	0.00	0.00	0.00	0.00
18	T_2u	919	839	0.00	0.00	0.00	0.00
18	T_2u	919	839	0.00	0.00	0.00	0.00
18	T_2u	919	839	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31334.3 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 28627.0 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 PBEPBE/STO-3G

A	B	C
0.10903	0.10903	0.10903

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	0.795	0.795
C2	-0.795	0.795	0.795
C3	0.795	0.795	-0.795
C4	-0.795	0.795	-0.795
C5	0.795	-0.795	0.795
C6	-0.795	-0.795	0.795
C7	0.795	-0.795	-0.795
C8	-0.795	-0.795	-0.795
H9	1.435	1.435	1.435
H10	-1.435	1.435	1.435
H11	1.435	1.435	-1.435
H12	-1.435	1.435	-1.435
H13	1.435	-1.435	1.435
H14	-1.435	-1.435	1.435
H15	1.435	-1.435	-1.435
H16	-1.435	-1.435	-1.435

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5904	1.5904	2.2491	1.5904	2.2491	2.2491	2.7546	1.1083	2.4068	2.4068	3.2183	2.4068	3.2183	3.2183	3.8629
C2	1.5904		2.2491	1.5904	2.2491	1.5904	2.7546	2.2491	2.4068	1.1083	3.2183	2.4068	3.2183	2.4068	3.8629	3.2183
C3	1.5904	2.2491		1.5904	2.2491	2.7546	1.5904	2.2491	2.4068	3.2183	1.1083	2.4068	3.2183	3.8629	2.4068	3.2183
C4	2.2491	1.5904	1.5904		2.7546	2.2491	2.2491	1.5904	3.2183	2.4068	2.4068	1.1083	3.8629	3.2183	3.2183	2.4068
C5	1.5904	2.2491	2.2491	2.7546		1.5904	1.5904	2.2491	2.4068	3.2183	3.2183	3.8629	1.1083	2.4068	2.4068	3.2183
C6	2.2491	1.5904	2.7546	2.2491	1.5904		2.2491	1.5904	3.2183	2.4068	3.8629	3.2183	2.4068	1.1083	3.2183	2.4068
C7	2.2491	2.7546	1.5904	2.2491	1.5904	2.2491		1.5904	3.2183	3.8629	2.4068	3.2183	2.4068	3.2183	1.1083	2.4068
C8	2.7546	2.2491	2.2491	1.5904	2.2491	1.5904	1.5904		3.8629	3.2183	3.2183	2.4068	3.2183	2.4068	2.4068	1.1083
H9	1.1083	2.4068	2.4068	3.2183	2.4068	3.2183	3.2183	3.8629		2.8701	2.8701	4.0590	2.8701	4.0590	4.0590	4.9712
H10	2.4068	1.1083	3.2183	2.4068	3.2183	2.4068	3.8629	3.2183	2.8701		4.0590	2.8701	4.0590	2.8701	4.9712	4.0590
H11	2.4068	3.2183	1.1083	2.4068	3.2183	3.8629	2.4068	3.2183	2.8701	4.0590		2.8701	4.0590	4.9712	2.8701	4.0590
H12	3.2183	2.4068	2.4068	1.1083	3.8629	3.2183	3.2183	2.4068	4.0590	2.8701	2.8701		4.9712	4.0590	4.0590	2.8701
H13	2.4068	3.2183	3.2183	3.8629	1.1083	2.4068	2.4068	3.2183	2.8701	4.0590	4.0590	4.9712		2.8701	2.8701	4.0590
H14	3.2183	2.4068	3.8629	3.2183	2.4068	1.1083	3.2183	2.4068	4.0590	2.8701	4.9712	4.0590	2.8701		4.0590	2.8701
H15	3.2183	3.8629	2.4068	3.2183	2.4068	3.2183	1.1083	2.4068	4.0590	4.9712	2.8701	4.0590	2.8701	4.0590		2.8701
H16	3.8629	3.2183	3.2183	2.4068	3.2183	2.4068	2.4068	1.1083	4.9712	4.0590	4.0590	2.8701	4.0590	2.8701	2.8701

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 PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.075
2	C	-0.075
3	C	-0.075
4	C	-0.075
5	C	-0.075
6	C	-0.075
7	C	-0.075
8	C	-0.075
9	H	0.075
10	H	0.075
11	H	0.075
12	H	0.075
13	H	0.075
14	H	0.075
15	H	0.075
16	H	0.075

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	-43.293	0.000	0.000
y	0.000	-43.293	0.000
z	0.000	0.000	-43.293

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	5.619	0.000	0.000
y	0.000	5.619	0.000
z	0.000	0.000	5.619

<r²> (average value of r²) Å²

<r²>	167.520
(<r²>)^1/2	12.943

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBEPBE/STO-3G

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: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₈H₈ (cubane)