CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-308.987380
Energy at 298.15K	-308.997202
HF Energy	-308.987380
Nuclear repulsion energy	362.737376

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/6-31G

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	3119	3076	0.00	527.75	0.00	0.00
2	A_1g	999	985	0.00	60.66	0.00	0.00
3	A_2u	3074	3031	0.00	0.00	0.00	0.00
4	A_2u	983	969	0.00	0.00	0.00	0.00
5	E_g	1083	1068	0.00	2.18	0.75	0.86
5	E_g	1083	1068	0.00	2.18	0.75	0.86
6	E_g	916	903	0.00	37.63	0.75	0.86
6	E_g	916	903	0.00	37.63	0.75	0.86
7	E_u	1169	1153	0.00	0.00	0.00	0.00
7	E_u	1169	1153	0.00	0.00	0.00	0.00
8	E_u	600	592	0.00	0.00	0.00	0.00
8	E_u	600	592	0.00	0.00	0.00	0.00
9	T_1g	1138	1123	0.00	0.00	0.00	0.00
9	T_1g	1138	1123	0.00	0.00	0.00	0.00
9	T_1g	1138	1123	0.00	0.00	0.00	0.00
10	T_1u	3094	3051	127.28	0.00	0.00	0.00
10	T_1u	3094	3051	127.28	0.00	0.00	0.00
10	T_1u	3094	3051	127.28	0.00	0.00	0.00
11	T_1u	1231	1214	7.65	0.00	0.00	0.00
11	T_1u	1231	1214	7.65	0.00	0.00	0.00
11	T_1u	1231	1214	7.65	0.00	0.00	0.00
12	T_1u	851	839	10.59	0.00	0.00	0.00
12	T_1u	851	839	10.59	0.00	0.00	0.00
12	T_1u	851	839	10.59	0.00	0.00	0.00
13	T_2g	3084	3042	0.00	236.38	0.75	0.86
13	T_2g	3084	3042	0.00	236.38	0.75	0.86
13	T_2g	3084	3042	0.00	236.38	0.75	0.86
14	T_2g	1184	1167	0.00	12.93	0.75	0.86
14	T_2g	1184	1167	0.00	12.93	0.75	0.86
14	T_2g	1184	1167	0.00	12.93	0.75	0.86
15	T_2g	817	806	0.00	8.07	0.75	0.86
15	T_2g	817	806	0.00	8.07	0.75	0.86
15	T_2g	817	806	0.00	8.07	0.75	0.86
16	T_2g	661	652	0.00	1.33	0.75	0.86
16	T_2g	661	652	0.00	1.33	0.75	0.86
16	T_2g	661	652	0.00	1.33	0.75	0.86
17	T_2u	1037	1022	0.00	0.00	0.00	0.00
17	T_2u	1037	1022	0.00	0.00	0.00	0.00
17	T_2u	1037	1022	0.00	0.00	0.00	0.00
18	T_2u	833	822	0.00	0.00	0.00	0.00
18	T_2u	833	822	0.00	0.00	0.00	0.00
18	T_2u	833	822	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28751.3 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 28354.5 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/6-31G

A	B	C
0.10936	0.10936	0.10936

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

Geometric Data calculated at PBEPBE/6-31G

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	1.428	1.428	1.428
H10	-1.428	1.428	1.428
H11	1.428	1.428	-1.428
H12	-1.428	1.428	-1.428
H13	1.428	-1.428	1.428
H14	-1.428	-1.428	1.428
H15	1.428	-1.428	-1.428
H16	-1.428	-1.428	-1.428

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5894	1.5894	2.2478	1.5894	2.2478	2.2478	2.7530	1.0972	2.3966	2.3966	3.2068	2.3966	3.2068	3.2068	3.8501
C2	1.5894		2.2478	1.5894	2.2478	1.5894	2.7530	2.2478	2.3966	1.0972	3.2068	2.3966	3.2068	2.3966	3.8501	3.2068
C3	1.5894	2.2478		1.5894	2.2478	2.7530	1.5894	2.2478	2.3966	3.2068	1.0972	2.3966	3.2068	3.8501	2.3966	3.2068
C4	2.2478	1.5894	1.5894		2.7530	2.2478	2.2478	1.5894	3.2068	2.3966	2.3966	1.0972	3.8501	3.2068	3.2068	2.3966
C5	1.5894	2.2478	2.2478	2.7530		1.5894	1.5894	2.2478	2.3966	3.2068	3.2068	3.8501	1.0972	2.3966	2.3966	3.2068
C6	2.2478	1.5894	2.7530	2.2478	1.5894		2.2478	1.5894	3.2068	2.3966	3.8501	3.2068	2.3966	1.0972	3.2068	2.3966
C7	2.2478	2.7530	1.5894	2.2478	1.5894	2.2478		1.5894	3.2068	3.8501	2.3966	3.2068	2.3966	3.2068	1.0972	2.3966
C8	2.7530	2.2478	2.2478	1.5894	2.2478	1.5894	1.5894		3.8501	3.2068	3.2068	2.3966	3.2068	2.3966	2.3966	1.0972
H9	1.0972	2.3966	2.3966	3.2068	2.3966	3.2068	3.2068	3.8501		2.8563	2.8563	4.0395	2.8563	4.0395	4.0395	4.9473
H10	2.3966	1.0972	3.2068	2.3966	3.2068	2.3966	3.8501	3.2068	2.8563		4.0395	2.8563	4.0395	2.8563	4.9473	4.0395
H11	2.3966	3.2068	1.0972	2.3966	3.2068	3.8501	2.3966	3.2068	2.8563	4.0395		2.8563	4.0395	4.9473	2.8563	4.0395
H12	3.2068	2.3966	2.3966	1.0972	3.8501	3.2068	3.2068	2.3966	4.0395	2.8563	2.8563		4.9473	4.0395	4.0395	2.8563
H13	2.3966	3.2068	3.2068	3.8501	1.0972	2.3966	2.3966	3.2068	2.8563	4.0395	4.0395	4.9473		2.8563	2.8563	4.0395
H14	3.2068	2.3966	3.8501	3.2068	2.3966	1.0972	3.2068	2.3966	4.0395	2.8563	4.9473	4.0395	2.8563		4.0395	2.8563
H15	3.2068	3.8501	2.3966	3.2068	2.3966	3.2068	1.0972	2.3966	4.0395	4.9473	2.8563	4.0395	2.8563	4.0395		2.8563
H16	3.8501	3.2068	3.2068	2.3966	3.2068	2.3966	2.3966	1.0972	4.9473	4.0395	4.0395	2.8563	4.0395	2.8563	2.8563

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/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	C	-0.126
3	C	-0.126
4	C	-0.126
5	C	-0.126
6	C	-0.126
7	C	-0.126
8	C	-0.126
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.126
15	H	0.126
16	H	0.126

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	-46.275	0.000	0.000
y	0.000	-46.275	0.000
z	0.000	0.000	-46.275

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	9.968	0.000	0.000
y	0.000	9.968	0.000
z	0.000	0.000	9.968

<r²> (average value of r²) Å²

<r²>	168.802
(<r²>)^1/2	12.992

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBEPBE/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: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₈H₈ (cubane)