CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-309.125253
Energy at 298.15K	-309.135050
HF Energy	-309.125253
Nuclear repulsion energy	365.957551

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/6-311G*

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	3055	3023	0.00	690.78	0.00	0.00
2	A_1g	1008	998	0.00	50.80	0.00	0.00
3	A_2u	3017	2986	0.00	0.00	0.00	0.00
4	A_2u	1004	994	0.00	0.00	0.00	0.00
5	E_g	1084	1073	0.00	0.46	0.75	0.86
5	E_g	1084	1073	0.00	0.46	0.75	0.86
6	E_g	900	891	0.00	31.68	0.75	0.86
6	E_g	900	891	0.00	31.68	0.75	0.86
7	E_u	1134	1122	0.00	0.00	0.00	0.00
7	E_u	1134	1122	0.00	0.00	0.00	0.00
8	E_u	599	593	0.00	0.00	0.00	0.00
8	E_u	599	593	0.00	0.00	0.00	0.00
9	T_1g	1116	1104	0.00	0.00	0.00	0.00
9	T_1g	1116	1104	0.00	0.00	0.00	0.00
9	T_1g	1116	1104	0.00	0.00	0.00	0.00
10	T_1u	3035	3003	174.22	0.00	0.00	0.00
10	T_1u	3035	3003	174.22	0.00	0.00	0.00
10	T_1u	3035	3003	174.22	0.00	0.00	0.00
11	T_1u	1229	1216	6.70	0.00	0.00	0.00
11	T_1u	1229	1216	6.70	0.00	0.00	0.00
11	T_1u	1229	1216	6.70	0.00	0.00	0.00
12	T_1u	853	844	9.48	0.00	0.00	0.00
12	T_1u	853	844	9.48	0.00	0.00	0.00
12	T_1u	853	844	9.48	0.00	0.00	0.00
13	T_2g	3028	2996	0.00	306.66	0.75	0.86
13	T_2g	3028	2996	0.00	306.66	0.75	0.86
13	T_2g	3028	2996	0.00	306.66	0.75	0.86
14	T_2g	1180	1168	0.00	8.50	0.75	0.86
14	T_2g	1180	1168	0.00	8.50	0.75	0.86
14	T_2g	1180	1168	0.00	8.50	0.75	0.86
15	T_2g	821	813	0.00	5.46	0.75	0.86
15	T_2g	821	813	0.00	5.46	0.75	0.86
15	T_2g	821	813	0.00	5.46	0.75	0.86
16	T_2g	655	648	0.00	0.82	0.75	0.86
16	T_2g	655	648	0.00	0.82	0.75	0.86
16	T_2g	655	648	0.00	0.82	0.75	0.86
17	T_2u	1035	1025	0.00	0.00	0.00	0.00
17	T_2u	1035	1025	0.00	0.00	0.00	0.00
17	T_2u	1035	1025	0.00	0.00	0.00	0.00
18	T_2u	821	813	0.00	0.00	0.00	0.00
18	T_2u	821	813	0.00	0.00	0.00	0.00
18	T_2u	821	813	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28419.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 28124.1 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/6-311G*

A	B	C
0.11139	0.11139	0.11139

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.787	0.787
C2	-0.787	0.787	0.787
C3	0.787	0.787	-0.787
C4	-0.787	0.787	-0.787
C5	0.787	-0.787	0.787
C6	-0.787	-0.787	0.787
C7	0.787	-0.787	-0.787
C8	-0.787	-0.787	-0.787
H9	1.421	1.421	1.421
H10	-1.421	1.421	1.421
H11	1.421	1.421	-1.421
H12	-1.421	1.421	-1.421
H13	1.421	-1.421	1.421
H14	-1.421	-1.421	1.421
H15	1.421	-1.421	-1.421
H16	-1.421	-1.421	-1.421

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5731	1.5731	2.2247	1.5731	2.2247	2.2247	2.7247	1.0987	2.3827	2.3827	3.1856	2.3827	3.1856	3.1856	3.8234
C2	1.5731		2.2247	1.5731	2.2247	1.5731	2.7247	2.2247	2.3827	1.0987	3.1856	2.3827	3.1856	2.3827	3.8234	3.1856
C3	1.5731	2.2247		1.5731	2.2247	2.7247	1.5731	2.2247	2.3827	3.1856	1.0987	2.3827	3.1856	3.8234	2.3827	3.1856
C4	2.2247	1.5731	1.5731		2.7247	2.2247	2.2247	1.5731	3.1856	2.3827	2.3827	1.0987	3.8234	3.1856	3.1856	2.3827
C5	1.5731	2.2247	2.2247	2.7247		1.5731	1.5731	2.2247	2.3827	3.1856	3.1856	3.8234	1.0987	2.3827	2.3827	3.1856
C6	2.2247	1.5731	2.7247	2.2247	1.5731		2.2247	1.5731	3.1856	2.3827	3.8234	3.1856	2.3827	1.0987	3.1856	2.3827
C7	2.2247	2.7247	1.5731	2.2247	1.5731	2.2247		1.5731	3.1856	3.8234	2.3827	3.1856	2.3827	3.1856	1.0987	2.3827
C8	2.7247	2.2247	2.2247	1.5731	2.2247	1.5731	1.5731		3.8234	3.1856	3.1856	2.3827	3.1856	2.3827	2.3827	1.0987
H9	1.0987	2.3827	2.3827	3.1856	2.3827	3.1856	3.1856	3.8234		2.8418	2.8418	4.0188	2.8418	4.0188	4.0188	4.9221
H10	2.3827	1.0987	3.1856	2.3827	3.1856	2.3827	3.8234	3.1856	2.8418		4.0188	2.8418	4.0188	2.8418	4.9221	4.0188
H11	2.3827	3.1856	1.0987	2.3827	3.1856	3.8234	2.3827	3.1856	2.8418	4.0188		2.8418	4.0188	4.9221	2.8418	4.0188
H12	3.1856	2.3827	2.3827	1.0987	3.8234	3.1856	3.1856	2.3827	4.0188	2.8418	2.8418		4.9221	4.0188	4.0188	2.8418
H13	2.3827	3.1856	3.1856	3.8234	1.0987	2.3827	2.3827	3.1856	2.8418	4.0188	4.0188	4.9221		2.8418	2.8418	4.0188
H14	3.1856	2.3827	3.8234	3.1856	2.3827	1.0987	3.1856	2.3827	4.0188	2.8418	4.9221	4.0188	2.8418		4.0188	2.8418
H15	3.1856	3.8234	2.3827	3.1856	2.3827	3.1856	1.0987	2.3827	4.0188	4.9221	2.8418	4.0188	2.8418	4.0188		2.8418
H16	3.8234	3.1856	3.1856	2.3827	3.1856	2.3827	2.3827	1.0987	4.9221	4.0188	4.0188	2.8418	4.0188	2.8418	2.8418

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/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.164
2	C	-0.164
3	C	-0.164
4	C	-0.164
5	C	-0.164
6	C	-0.164
7	C	-0.164
8	C	-0.164
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.164
14	H	0.164
15	H	0.164
16	H	0.164

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	-46.932	0.000	0.000
y	0.000	-46.932	0.000
z	0.000	0.000	-46.932

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	10.810	0.000	0.000
y	0.000	10.810	0.000
z	0.000	0.000	10.810

<r²> (average value of r²) Å²

<r²>	166.851
(<r²>)^1/2	12.917

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBEPBE/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)