CCCBDB calculation results Page

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

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-309.351953
Energy at 298.15K	-309.361796
HF Energy	-309.351953
Nuclear repulsion energy	366.833661

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 B97D3/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	3080	3038	0.00	759.69	0.00	0.00
2	A_1g	992	979	0.00	65.66	0.00	0.00
3	A_2u	3042	3001	0.00	0.00	0.00	0.00
4	A_2u	1026	1012	0.00	0.00	0.00	0.00
5	E_g	1082	1067	0.00	0.07	0.75	0.86
5	E_g	1082	1067	0.00	0.07	0.75	0.86
6	E_g	896	883	0.00	27.12	0.75	0.86
6	E_g	896	883	0.00	27.12	0.75	0.86
7	E_u	1152	1136	0.00	0.00	0.00	0.00
7	E_u	1152	1136	0.00	0.00	0.00	0.00
8	E_u	609	600	0.00	0.00	0.00	0.00
8	E_u	609	600	0.00	0.00	0.00	0.00
9	T_1g	1134	1118	0.00	0.00	0.00	0.00
9	T_1g	1134	1118	0.00	0.00	0.00	0.00
9	T_1g	1134	1118	0.00	0.00	0.00	0.00
10	T_1u	3060	3019	165.55	0.00	0.00	0.00
10	T_1u	3060	3019	165.55	0.00	0.00	0.00
10	T_1u	3060	3019	165.55	0.00	0.00	0.00
11	T_1u	1236	1219	3.95	0.00	0.00	0.00
11	T_1u	1236	1219	3.95	0.00	0.00	0.00
11	T_1u	1236	1219	3.95	0.00	0.00	0.00
12	T_1u	846	834	8.44	0.00	0.00	0.00
12	T_1u	846	834	8.44	0.00	0.00	0.00
12	T_1u	846	834	8.44	0.00	0.00	0.00
13	T_2g	3053	3011	0.00	284.66	0.75	0.86
13	T_2g	3053	3011	0.00	284.66	0.75	0.86
13	T_2g	3053	3011	0.00	284.66	0.75	0.86
14	T_2g	1187	1171	0.00	7.07	0.75	0.86
14	T_2g	1187	1171	0.00	7.07	0.75	0.86
14	T_2g	1187	1171	0.00	7.07	0.75	0.86
15	T_2g	821	809	0.00	3.20	0.75	0.86
15	T_2g	821	809	0.00	3.20	0.75	0.86
15	T_2g	821	809	0.00	3.20	0.75	0.86
16	T_2g	666	657	0.00	0.80	0.75	0.86
16	T_2g	666	657	0.00	0.80	0.75	0.86
16	T_2g	666	657	0.00	0.80	0.75	0.86
17	T_2u	1035	1020	0.00	0.00	0.00	0.00
17	T_2u	1035	1020	0.00	0.00	0.00	0.00
17	T_2u	1035	1020	0.00	0.00	0.00	0.00
18	T_2u	819	808	0.00	0.00	0.00	0.00
18	T_2u	819	808	0.00	0.00	0.00	0.00
18	T_2u	819	808	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28593.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 28201.5 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 B97D3/Def2TZVPP

A	B	C
0.11189	0.11189	0.11189

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

Geometric Data calculated at B97D3/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	1.415	1.415	1.415
H10	-1.415	1.415	1.415
H11	1.415	1.415	-1.415
H12	-1.415	1.415	-1.415
H13	1.415	-1.415	1.415
H14	-1.415	-1.415	1.415
H15	1.415	-1.415	-1.415
H16	-1.415	-1.415	-1.415

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5704	1.5704	2.2209	1.5704	2.2209	2.2209	2.7200	1.0909	2.3737	2.3737	3.1747	2.3737	3.1747	3.1747	3.8110
C2	1.5704		2.2209	1.5704	2.2209	1.5704	2.7200	2.2209	2.3737	1.0909	3.1747	2.3737	3.1747	2.3737	3.8110	3.1747
C3	1.5704	2.2209		1.5704	2.2209	2.7200	1.5704	2.2209	2.3737	3.1747	1.0909	2.3737	3.1747	3.8110	2.3737	3.1747
C4	2.2209	1.5704	1.5704		2.7200	2.2209	2.2209	1.5704	3.1747	2.3737	2.3737	1.0909	3.8110	3.1747	3.1747	2.3737
C5	1.5704	2.2209	2.2209	2.7200		1.5704	1.5704	2.2209	2.3737	3.1747	3.1747	3.8110	1.0909	2.3737	2.3737	3.1747
C6	2.2209	1.5704	2.7200	2.2209	1.5704		2.2209	1.5704	3.1747	2.3737	3.8110	3.1747	2.3737	1.0909	3.1747	2.3737
C7	2.2209	2.7200	1.5704	2.2209	1.5704	2.2209		1.5704	3.1747	3.8110	2.3737	3.1747	2.3737	3.1747	1.0909	2.3737
C8	2.7200	2.2209	2.2209	1.5704	2.2209	1.5704	1.5704		3.8110	3.1747	3.1747	2.3737	3.1747	2.3737	2.3737	1.0909
H9	1.0909	2.3737	2.3737	3.1747	2.3737	3.1747	3.1747	3.8110		2.8301	2.8301	4.0024	2.8301	4.0024	4.0024	4.9019
H10	2.3737	1.0909	3.1747	2.3737	3.1747	2.3737	3.8110	3.1747	2.8301		4.0024	2.8301	4.0024	2.8301	4.9019	4.0024
H11	2.3737	3.1747	1.0909	2.3737	3.1747	3.8110	2.3737	3.1747	2.8301	4.0024		2.8301	4.0024	4.9019	2.8301	4.0024
H12	3.1747	2.3737	2.3737	1.0909	3.8110	3.1747	3.1747	2.3737	4.0024	2.8301	2.8301		4.9019	4.0024	4.0024	2.8301
H13	2.3737	3.1747	3.1747	3.8110	1.0909	2.3737	2.3737	3.1747	2.8301	4.0024	4.0024	4.9019		2.8301	2.8301	4.0024
H14	3.1747	2.3737	3.8110	3.1747	2.3737	1.0909	3.1747	2.3737	4.0024	2.8301	4.9019	4.0024	2.8301		4.0024	2.8301
H15	3.1747	3.8110	2.3737	3.1747	2.3737	3.1747	1.0909	2.3737	4.0024	4.9019	2.8301	4.0024	2.8301	4.0024		2.8301
H16	3.8110	3.1747	3.1747	2.3737	3.1747	2.3737	2.3737	1.0909	4.9019	4.0024	4.0024	2.8301	4.0024	2.8301	2.8301

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 B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.066
2	C	-0.066
3	C	-0.066
4	C	-0.066
5	C	-0.066
6	C	-0.066
7	C	-0.066
8	C	-0.066
9	H	0.066
10	H	0.066
11	H	0.066
12	H	0.066
13	H	0.066
14	H	0.066
15	H	0.066
16	H	0.066

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	-46.934	0.000	0.000
y	0.000	-46.934	0.000
z	0.000	0.000	-46.934

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	11.453	0.000	0.000
y	0.000	11.453	0.000
z	0.000	0.000	11.453

<r²> (average value of r²) Å²

<r²>	166.154
(<r²>)^1/2	12.890

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B97D3/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: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cubane)