CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-309.114381
Energy at 298.15K	-309.124466
HF Energy	-309.114381
Nuclear repulsion energy	368.683658

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 PBE1PBE/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	3175	3017	0.00	521.46	0.00	0.00
2	A_1g	1049	997	0.00	49.18	0.00	0.00
3	A_2u	3139	2983	0.00	0.00	0.00	0.00
4	A_2u	1039	988	0.00	0.00	0.00	0.00
5	E_g	1150	1093	0.00	0.42	0.75	0.86
5	E_g	1150	1093	0.00	0.42	0.75	0.86
6	E_g	941	894	0.00	36.07	0.75	0.86
6	E_g	941	894	0.00	36.07	0.75	0.86
7	E_u	1198	1138	0.00	0.00	0.00	0.00
7	E_u	1198	1138	0.00	0.00	0.00	0.00
8	E_u	626	595	0.00	0.00	0.00	0.00
8	E_u	626	595	0.00	0.00	0.00	0.00
9	T_1g	1171	1113	0.00	0.00	0.00	0.00
9	T_1g	1171	1113	0.00	0.00	0.00	0.00
9	T_1g	1171	1113	0.00	0.00	0.00	0.00
10	T_1u	3158	3001	120.03	0.00	0.00	0.00
10	T_1u	3158	3001	120.03	0.00	0.00	0.00
10	T_1u	3158	3001	120.03	0.00	0.00	0.00
11	T_1u	1299	1234	4.59	0.00	0.00	0.00
11	T_1u	1299	1234	4.59	0.00	0.00	0.00
11	T_1u	1299	1234	4.59	0.00	0.00	0.00
12	T_1u	892	848	8.40	0.00	0.00	0.00
12	T_1u	892	848	8.40	0.00	0.00	0.00
12	T_1u	892	848	8.40	0.00	0.00	0.00
13	T_2g	3150	2994	0.00	227.42	0.75	0.86
13	T_2g	3150	2994	0.00	227.42	0.75	0.86
13	T_2g	3150	2994	0.00	227.42	0.75	0.86
14	T_2g	1258	1195	0.00	10.38	0.75	0.86
14	T_2g	1258	1195	0.00	10.38	0.75	0.86
14	T_2g	1258	1195	0.00	10.38	0.75	0.86
15	T_2g	865	822	0.00	7.80	0.75	0.86
15	T_2g	865	822	0.00	7.80	0.75	0.86
15	T_2g	865	822	0.00	7.80	0.75	0.86
16	T_2g	682	648	0.00	1.09	0.75	0.86
16	T_2g	682	648	0.00	1.09	0.75	0.86
16	T_2g	682	648	0.00	1.09	0.75	0.86
17	T_2u	1106	1051	0.00	0.00	0.00	0.00
17	T_2u	1106	1051	0.00	0.00	0.00	0.00
17	T_2u	1106	1051	0.00	0.00	0.00	0.00
18	T_2u	867	824	0.00	0.00	0.00	0.00
18	T_2u	867	824	0.00	0.00	0.00	0.00
18	T_2u	867	824	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29786.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 28305.6 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 PBE1PBE/6-31G*

A	B	C
0.11307	0.11307	0.11307

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

Geometric Data calculated at PBE1PBE/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		1.5612	1.5612	2.2078	1.5612	2.2078	2.2078	2.7040	1.0919	2.3660	2.3660	3.1628	2.3660	3.1628	3.1628	3.7959
C2	1.5612		2.2078	1.5612	2.2078	1.5612	2.7040	2.2078	2.3660	1.0919	3.1628	2.3660	3.1628	2.3660	3.7959	3.1628
C3	1.5612	2.2078		1.5612	2.2078	2.7040	1.5612	2.2078	2.3660	3.1628	1.0919	2.3660	3.1628	3.7959	2.3660	3.1628
C4	2.2078	1.5612	1.5612		2.7040	2.2078	2.2078	1.5612	3.1628	2.3660	2.3660	1.0919	3.7959	3.1628	3.1628	2.3660
C5	1.5612	2.2078	2.2078	2.7040		1.5612	1.5612	2.2078	2.3660	3.1628	3.1628	3.7959	1.0919	2.3660	2.3660	3.1628
C6	2.2078	1.5612	2.7040	2.2078	1.5612		2.2078	1.5612	3.1628	2.3660	3.7959	3.1628	2.3660	1.0919	3.1628	2.3660
C7	2.2078	2.7040	1.5612	2.2078	1.5612	2.2078		1.5612	3.1628	3.7959	2.3660	3.1628	2.3660	3.1628	1.0919	2.3660
C8	2.7040	2.2078	2.2078	1.5612	2.2078	1.5612	1.5612		3.7959	3.1628	3.1628	2.3660	3.1628	2.3660	2.3660	1.0919
H9	1.0919	2.3660	2.3660	3.1628	2.3660	3.1628	3.1628	3.7959		2.8220	2.8220	3.9908	2.8220	3.9908	3.9908	4.8878
H10	2.3660	1.0919	3.1628	2.3660	3.1628	2.3660	3.7959	3.1628	2.8220		3.9908	2.8220	3.9908	2.8220	4.8878	3.9908
H11	2.3660	3.1628	1.0919	2.3660	3.1628	3.7959	2.3660	3.1628	2.8220	3.9908		2.8220	3.9908	4.8878	2.8220	3.9908
H12	3.1628	2.3660	2.3660	1.0919	3.7959	3.1628	3.1628	2.3660	3.9908	2.8220	2.8220		4.8878	3.9908	3.9908	2.8220
H13	2.3660	3.1628	3.1628	3.7959	1.0919	2.3660	2.3660	3.1628	2.8220	3.9908	3.9908	4.8878		2.8220	2.8220	3.9908
H14	3.1628	2.3660	3.7959	3.1628	2.3660	1.0919	3.1628	2.3660	3.9908	2.8220	4.8878	3.9908	2.8220		3.9908	2.8220
H15	3.1628	3.7959	2.3660	3.1628	2.3660	3.1628	1.0919	2.3660	3.9908	4.8878	2.8220	3.9908	2.8220	3.9908		2.8220
H16	3.7959	3.1628	3.1628	2.3660	3.1628	2.3660	2.3660	1.0919	4.8878	3.9908	3.9908	2.8220	3.9908	2.8220	2.8220

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 PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	C	-0.153
3	C	-0.153
4	C	-0.153
5	C	-0.153
6	C	-0.153
7	C	-0.153
8	C	-0.153
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.153
16	H	0.153

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	-45.885	0.000	0.000
y	0.000	-45.885	0.000
z	0.000	0.000	-45.885

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	9.786	0.000	0.000
y	0.000	9.786	0.000
z	0.000	0.000	9.786

<r²> (average value of r²) Å²

<r²>	164.181
(<r²>)^1/2	12.813

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)