CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-309.172872
Energy at 298.15K	-309.182673
HF Energy	-309.172872
Nuclear repulsion energy	366.592244

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/Def2TZVPP

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	3059	3022	0.00	771.28	0.00	0.00
2	A_1g	1007	994	0.00	62.70	0.00	0.00
3	A_2u	3023	2986	0.00	0.00	0.00	0.00
4	A_2u	1010	998	0.00	0.00	0.00	0.00
5	E_g	1081	1068	0.00	0.02	0.75	0.86
5	E_g	1081	1068	0.00	0.02	0.75	0.86
6	E_g	897	886	0.00	26.75	0.75	0.86
6	E_g	897	886	0.00	26.75	0.75	0.86
7	E_u	1137	1123	0.00	0.00	0.00	0.00
7	E_u	1137	1123	0.00	0.00	0.00	0.00
8	E_u	598	591	0.00	0.00	0.00	0.00
8	E_u	598	591	0.00	0.00	0.00	0.00
9	T_1g	1120	1107	0.00	0.00	0.00	0.00
9	T_1g	1120	1107	0.00	0.00	0.00	0.00
9	T_1g	1120	1107	0.00	0.00	0.00	0.00
10	T_1u	3041	3004	135.74	0.00	0.00	0.00
10	T_1u	3041	3004	135.74	0.00	0.00	0.00
10	T_1u	3041	3004	135.74	0.00	0.00	0.00
11	T_1u	1226	1211	5.73	0.00	0.00	0.00
11	T_1u	1226	1211	5.73	0.00	0.00	0.00
11	T_1u	1226	1211	5.73	0.00	0.00	0.00
12	T_1u	852	841	9.54	0.00	0.00	0.00
12	T_1u	852	841	9.54	0.00	0.00	0.00
12	T_1u	852	841	9.54	0.00	0.00	0.00
13	T_2g	3034	2997	0.00	280.08	0.75	0.86
13	T_2g	3034	2997	0.00	280.08	0.75	0.86
13	T_2g	3034	2997	0.00	280.08	0.75	0.86
14	T_2g	1176	1162	0.00	6.65	0.75	0.86
14	T_2g	1176	1162	0.00	6.65	0.75	0.86
14	T_2g	1176	1162	0.00	6.65	0.75	0.86
15	T_2g	819	809	0.00	3.29	0.75	0.86
15	T_2g	819	809	0.00	3.29	0.75	0.86
15	T_2g	819	809	0.00	3.29	0.75	0.86
16	T_2g	655	647	0.00	0.84	0.75	0.86
16	T_2g	655	647	0.00	0.84	0.75	0.86
16	T_2g	655	647	0.00	0.84	0.75	0.86
17	T_2u	1031	1019	0.00	0.00	0.00	0.00
17	T_2u	1031	1019	0.00	0.00	0.00	0.00
17	T_2u	1031	1019	0.00	0.00	0.00	0.00
18	T_2u	818	808	0.00	0.00	0.00	0.00
18	T_2u	818	808	0.00	0.00	0.00	0.00
18	T_2u	818	808	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28419.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 28075.4 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/Def2TZVPP

A	B	C
0.11177	0.11177	0.11177

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.785	0.785
C2	-0.785	0.785	0.785
C3	0.785	0.785	-0.785
C4	-0.785	0.785	-0.785
C5	0.785	-0.785	0.785
C6	-0.785	-0.785	0.785
C7	0.785	-0.785	-0.785
C8	-0.785	-0.785	-0.785
H9	1.418	1.418	1.418
H10	-1.418	1.418	1.418
H11	1.418	1.418	-1.418
H12	-1.418	1.418	-1.418
H13	1.418	-1.418	1.418
H14	-1.418	-1.418	1.418
H15	1.418	-1.418	-1.418
H16	-1.418	-1.418	-1.418

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5706	1.5706	2.2212	1.5706	2.2212	2.2212	2.7204	1.0956	2.3779	2.3779	3.1793	2.3779	3.1793	3.1793	3.8160
C2	1.5706		2.2212	1.5706	2.2212	1.5706	2.7204	2.2212	2.3779	1.0956	3.1793	2.3779	3.1793	2.3779	3.8160	3.1793
C3	1.5706	2.2212		1.5706	2.2212	2.7204	1.5706	2.2212	2.3779	3.1793	1.0956	2.3779	3.1793	3.8160	2.3779	3.1793
C4	2.2212	1.5706	1.5706		2.7204	2.2212	2.2212	1.5706	3.1793	2.3779	2.3779	1.0956	3.8160	3.1793	3.1793	2.3779
C5	1.5706	2.2212	2.2212	2.7204		1.5706	1.5706	2.2212	2.3779	3.1793	3.1793	3.8160	1.0956	2.3779	2.3779	3.1793
C6	2.2212	1.5706	2.7204	2.2212	1.5706		2.2212	1.5706	3.1793	2.3779	3.8160	3.1793	2.3779	1.0956	3.1793	2.3779
C7	2.2212	2.7204	1.5706	2.2212	1.5706	2.2212		1.5706	3.1793	3.8160	2.3779	3.1793	2.3779	3.1793	1.0956	2.3779
C8	2.7204	2.2212	2.2212	1.5706	2.2212	1.5706	1.5706		3.8160	3.1793	3.1793	2.3779	3.1793	2.3779	2.3779	1.0956
H9	1.0956	2.3779	2.3779	3.1793	2.3779	3.1793	3.1793	3.8160		2.8357	2.8357	4.0103	2.8357	4.0103	4.0103	4.9116
H10	2.3779	1.0956	3.1793	2.3779	3.1793	2.3779	3.8160	3.1793	2.8357		4.0103	2.8357	4.0103	2.8357	4.9116	4.0103
H11	2.3779	3.1793	1.0956	2.3779	3.1793	3.8160	2.3779	3.1793	2.8357	4.0103		2.8357	4.0103	4.9116	2.8357	4.0103
H12	3.1793	2.3779	2.3779	1.0956	3.8160	3.1793	3.1793	2.3779	4.0103	2.8357	2.8357		4.9116	4.0103	4.0103	2.8357
H13	2.3779	3.1793	3.1793	3.8160	1.0956	2.3779	2.3779	3.1793	2.8357	4.0103	4.0103	4.9116		2.8357	2.8357	4.0103
H14	3.1793	2.3779	3.8160	3.1793	2.3779	1.0956	3.1793	2.3779	4.0103	2.8357	4.9116	4.0103	2.8357		4.0103	2.8357
H15	3.1793	3.8160	2.3779	3.1793	2.3779	3.1793	1.0956	2.3779	4.0103	4.9116	2.8357	4.0103	2.8357	4.0103		2.8357
H16	3.8160	3.1793	3.1793	2.3779	3.1793	2.3779	2.3779	1.0956	4.9116	4.0103	4.0103	2.8357	4.0103	2.8357	2.8357

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/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	C	-0.110
3	C	-0.110
4	C	-0.110
5	C	-0.110
6	C	-0.110
7	C	-0.110
8	C	-0.110
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110
13	H	0.110
14	H	0.110
15	H	0.110
16	H	0.110

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	-47.058	0.000	0.000
y	0.000	-47.058	0.000
z	0.000	0.000	-47.058

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	11.519	0.000	0.000
y	0.000	11.519	0.000
z	0.000	0.000	11.519

<r²> (average value of r²) Å²

<r²>	166.444
(<r²>)^1/2	12.901

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cubane)