CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-309.282966
Energy at 298.15K	-309.292786
HF Energy	-309.282966
Nuclear repulsion energy	365.304002

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/aug-cc-pVDZ

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	3078	3078	0.00	851.76	0.00	0.00
2	A_1g	991	991	0.00	73.72	0.00	0.00
3	A_2u	3039	3039	0.00	0.00	0.00	0.00
4	A_2u	1024	1024	0.00	0.00	0.00	0.00
5	E_g	1078	1078	0.00	0.01	0.75	0.86
5	E_g	1078	1078	0.00	0.01	0.75	0.86
6	E_g	888	888	0.00	24.25	0.75	0.86
6	E_g	888	888	0.00	24.25	0.75	0.86
7	E_u	1138	1138	0.00	0.00	0.00	0.00
7	E_u	1138	1138	0.00	0.00	0.00	0.00
8	E_u	598	598	0.00	0.00	0.00	0.00
8	E_u	598	598	0.00	0.00	0.00	0.00
9	T_1g	1121	1121	0.00	0.00	0.00	0.00
9	T_1g	1121	1121	0.00	0.00	0.00	0.00
9	T_1g	1121	1121	0.00	0.00	0.00	0.00
10	T_1u	3059	3059	186.50	0.00	0.00	0.00
10	T_1u	3059	3059	186.50	0.00	0.00	0.00
10	T_1u	3059	3059	186.50	0.00	0.00	0.00
11	T_1u	1228	1228	3.84	0.00	0.00	0.00
11	T_1u	1228	1228	3.84	0.00	0.00	0.00
11	T_1u	1228	1228	3.84	0.00	0.00	0.00
12	T_1u	841	841	9.09	0.00	0.00	0.00
12	T_1u	841	841	9.09	0.00	0.00	0.00
12	T_1u	841	841	9.09	0.00	0.00	0.00
13	T_2g	3052	3052	0.00	306.76	0.75	0.86
13	T_2g	3052	3052	0.00	306.76	0.75	0.86
13	T_2g	3052	3052	0.00	306.76	0.75	0.86
14	T_2g	1184	1184	0.00	6.15	0.75	0.86
14	T_2g	1184	1184	0.00	6.15	0.75	0.86
14	T_2g	1184	1184	0.00	6.15	0.75	0.86
15	T_2g	815	815	0.00	1.51	0.75	0.86
15	T_2g	815	815	0.00	1.51	0.75	0.86
15	T_2g	815	815	0.00	1.51	0.75	0.86
16	T_2g	661	661	0.00	0.42	0.75	0.86
16	T_2g	661	661	0.00	0.42	0.75	0.86
16	T_2g	661	661	0.00	0.42	0.75	0.86
17	T_2u	1033	1033	0.00	0.00	0.00	0.00
17	T_2u	1033	1033	0.00	0.00	0.00	0.00
17	T_2u	1033	1033	0.00	0.00	0.00	0.00
18	T_2u	811	811	0.00	0.00	0.00	0.00
18	T_2u	811	811	0.00	0.00	0.00	0.00
18	T_2u	811	811	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28473.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28473.3 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/aug-cc-pVDZ

A	B	C
0.11098	0.11098	0.11098

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	0.788	0.788
C2	-0.788	0.788	0.788
C3	0.788	0.788	-0.788
C4	-0.788	0.788	-0.788
C5	0.788	-0.788	0.788
C6	-0.788	-0.788	0.788
C7	0.788	-0.788	-0.788
C8	-0.788	-0.788	-0.788
H9	1.422	1.422	1.422
H10	-1.422	1.422	1.422
H11	1.422	1.422	-1.422
H12	-1.422	1.422	-1.422
H13	1.422	-1.422	1.422
H14	-1.422	-1.422	1.422
H15	1.422	-1.422	-1.422
H16	-1.422	-1.422	-1.422

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5763	1.5763	2.2293	1.5763	2.2293	2.2293	2.7303	1.0987	2.3857	2.3857	3.1900	2.3857	3.1900	3.1900	3.8289
C2	1.5763		2.2293	1.5763	2.2293	1.5763	2.7303	2.2293	2.3857	1.0987	3.1900	2.3857	3.1900	2.3857	3.8289	3.1900
C3	1.5763	2.2293		1.5763	2.2293	2.7303	1.5763	2.2293	2.3857	3.1900	1.0987	2.3857	3.1900	3.8289	2.3857	3.1900
C4	2.2293	1.5763	1.5763		2.7303	2.2293	2.2293	1.5763	3.1900	2.3857	2.3857	1.0987	3.8289	3.1900	3.1900	2.3857
C5	1.5763	2.2293	2.2293	2.7303		1.5763	1.5763	2.2293	2.3857	3.1900	3.1900	3.8289	1.0987	2.3857	2.3857	3.1900
C6	2.2293	1.5763	2.7303	2.2293	1.5763		2.2293	1.5763	3.1900	2.3857	3.8289	3.1900	2.3857	1.0987	3.1900	2.3857
C7	2.2293	2.7303	1.5763	2.2293	1.5763	2.2293		1.5763	3.1900	3.8289	2.3857	3.1900	2.3857	3.1900	1.0987	2.3857
C8	2.7303	2.2293	2.2293	1.5763	2.2293	1.5763	1.5763		3.8289	3.1900	3.1900	2.3857	3.1900	2.3857	2.3857	1.0987
H9	1.0987	2.3857	2.3857	3.1900	2.3857	3.1900	3.1900	3.8289		2.8449	2.8449	4.0233	2.8449	4.0233	4.0233	4.9276
H10	2.3857	1.0987	3.1900	2.3857	3.1900	2.3857	3.8289	3.1900	2.8449		4.0233	2.8449	4.0233	2.8449	4.9276	4.0233
H11	2.3857	3.1900	1.0987	2.3857	3.1900	3.8289	2.3857	3.1900	2.8449	4.0233		2.8449	4.0233	4.9276	2.8449	4.0233
H12	3.1900	2.3857	2.3857	1.0987	3.8289	3.1900	3.1900	2.3857	4.0233	2.8449	2.8449		4.9276	4.0233	4.0233	2.8449
H13	2.3857	3.1900	3.1900	3.8289	1.0987	2.3857	2.3857	3.1900	2.8449	4.0233	4.0233	4.9276		2.8449	2.8449	4.0233
H14	3.1900	2.3857	3.8289	3.1900	2.3857	1.0987	3.1900	2.3857	4.0233	2.8449	4.9276	4.0233	2.8449		4.0233	2.8449
H15	3.1900	3.8289	2.3857	3.1900	2.3857	3.1900	1.0987	2.3857	4.0233	4.9276	2.8449	4.0233	2.8449	4.0233		2.8449
H16	3.8289	3.1900	3.1900	2.3857	3.1900	2.3857	2.3857	1.0987	4.9276	4.0233	4.0233	2.8449	4.0233	2.8449	2.8449

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/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.757
2	C	0.757
3	C	0.757
4	C	0.757
5	C	0.757
6	C	0.757
7	C	0.757
8	C	0.757
9	H	-0.757
10	H	-0.757
11	H	-0.757
12	H	-0.757
13	H	-0.757
14	H	-0.757
15	H	-0.757
16	H	-0.757

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	-47.206	0.000	0.000
y	0.000	-47.206	0.000
z	0.000	0.000	-47.206

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	12.001	0.000	0.000
y	0.000	12.001	0.000
z	0.000	0.000	12.001

<r²> (average value of r²) Å²

<r²>	167.498
(<r²>)^1/2	12.942

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B97D3/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)