CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-309.337089
Energy at 298.15K	-309.346915
HF Energy	-309.337089
Nuclear repulsion energy	366.397443

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/TZVP

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	3083	3038	0.00	746.00	0.00	0.00
2	A_1g	989	975	0.00	63.29	0.00	0.00
3	A_2u	3045	3001	0.00	0.00	0.00	0.00
4	A_2u	964	950	0.00	0.00	0.00	0.00
5	E_g	1083	1067	0.00	0.07	0.75	0.86
5	E_g	1083	1067	0.00	0.07	0.75	0.86
6	E_g	896	884	0.00	30.89	0.75	0.86
6	E_g	896	884	0.00	30.89	0.75	0.86
7	E_u	1160	1143	0.00	0.00	0.00	0.00
7	E_u	1160	1143	0.00	0.00	0.00	0.00
8	E_u	603	594	0.00	0.00	0.00	0.00
8	E_u	603	594	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	3063	3019	166.86	0.00	0.00	0.00
10	T_1u	3063	3019	166.86	0.00	0.00	0.00
10	T_1u	3063	3019	166.86	0.00	0.00	0.00
11	T_1u	1236	1219	5.33	0.00	0.00	0.00
11	T_1u	1236	1219	5.33	0.00	0.00	0.00
11	T_1u	1236	1219	5.33	0.00	0.00	0.00
12	T_1u	842	830	9.88	0.00	0.00	0.00
12	T_1u	842	830	9.88	0.00	0.00	0.00
12	T_1u	842	830	9.88	0.00	0.00	0.00
13	T_2g	3056	3012	0.00	286.13	0.75	0.86
13	T_2g	3056	3012	0.00	286.13	0.75	0.86
13	T_2g	3056	3012	0.00	286.13	0.75	0.86
14	T_2g	1187	1170	0.00	8.28	0.75	0.86
14	T_2g	1187	1170	0.00	8.28	0.75	0.86
14	T_2g	1187	1170	0.00	8.28	0.75	0.86
15	T_2g	818	806	0.00	4.36	0.75	0.86
15	T_2g	818	806	0.00	4.36	0.75	0.86
15	T_2g	818	806	0.00	4.36	0.75	0.86
16	T_2g	658	648	0.00	1.15	0.75	0.86
16	T_2g	658	648	0.00	1.15	0.75	0.86
16	T_2g	658	648	0.00	1.15	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	820	809	0.00	0.00	0.00	0.00
18	T_2u	820	809	0.00	0.00	0.00	0.00
18	T_2u	820	809	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28554.7 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 28143.5 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/TZVP

A	B	C
0.11162	0.11162	0.11162

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

Geometric Data calculated at B97D3/TZVP

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.786	0.786	0.786
C2	-0.786	0.786	0.786
C3	0.786	0.786	-0.786
C4	-0.786	0.786	-0.786
C5	0.786	-0.786	0.786
C6	-0.786	-0.786	0.786
C7	0.786	-0.786	-0.786
C8	-0.786	-0.786	-0.786
H9	1.416	1.416	1.416
H10	-1.416	1.416	1.416
H11	1.416	1.416	-1.416
H12	-1.416	1.416	-1.416
H13	1.416	-1.416	1.416
H14	-1.416	-1.416	1.416
H15	1.416	-1.416	-1.416
H16	-1.416	-1.416	-1.416

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5724	1.5724	2.2237	1.5724	2.2237	2.2237	2.7235	1.0917	2.3762	2.3762	3.1782	2.3762	3.1782	3.1782	3.8152
C2	1.5724		2.2237	1.5724	2.2237	1.5724	2.7235	2.2237	2.3762	1.0917	3.1782	2.3762	3.1782	2.3762	3.8152	3.1782
C3	1.5724	2.2237		1.5724	2.2237	2.7235	1.5724	2.2237	2.3762	3.1782	1.0917	2.3762	3.1782	3.8152	2.3762	3.1782
C4	2.2237	1.5724	1.5724		2.7235	2.2237	2.2237	1.5724	3.1782	2.3762	2.3762	1.0917	3.8152	3.1782	3.1782	2.3762
C5	1.5724	2.2237	2.2237	2.7235		1.5724	1.5724	2.2237	2.3762	3.1782	3.1782	3.8152	1.0917	2.3762	2.3762	3.1782
C6	2.2237	1.5724	2.7235	2.2237	1.5724		2.2237	1.5724	3.1782	2.3762	3.8152	3.1782	2.3762	1.0917	3.1782	2.3762
C7	2.2237	2.7235	1.5724	2.2237	1.5724	2.2237		1.5724	3.1782	3.8152	2.3762	3.1782	2.3762	3.1782	1.0917	2.3762
C8	2.7235	2.2237	2.2237	1.5724	2.2237	1.5724	1.5724		3.8152	3.1782	3.1782	2.3762	3.1782	2.3762	2.3762	1.0917
H9	1.0917	2.3762	2.3762	3.1782	2.3762	3.1782	3.1782	3.8152		2.8330	2.8330	4.0065	2.8330	4.0065	4.0065	4.9069
H10	2.3762	1.0917	3.1782	2.3762	3.1782	2.3762	3.8152	3.1782	2.8330		4.0065	2.8330	4.0065	2.8330	4.9069	4.0065
H11	2.3762	3.1782	1.0917	2.3762	3.1782	3.8152	2.3762	3.1782	2.8330	4.0065		2.8330	4.0065	4.9069	2.8330	4.0065
H12	3.1782	2.3762	2.3762	1.0917	3.8152	3.1782	3.1782	2.3762	4.0065	2.8330	2.8330		4.9069	4.0065	4.0065	2.8330
H13	2.3762	3.1782	3.1782	3.8152	1.0917	2.3762	2.3762	3.1782	2.8330	4.0065	4.0065	4.9069		2.8330	2.8330	4.0065
H14	3.1782	2.3762	3.8152	3.1782	2.3762	1.0917	3.1782	2.3762	4.0065	2.8330	4.9069	4.0065	2.8330		4.0065	2.8330
H15	3.1782	3.8152	2.3762	3.1782	2.3762	3.1782	1.0917	2.3762	4.0065	4.9069	2.8330	4.0065	2.8330	4.0065		2.8330
H16	3.8152	3.1782	3.1782	2.3762	3.1782	2.3762	2.3762	1.0917	4.9069	4.0065	4.0065	2.8330	4.0065	2.8330	2.8330

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/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.114
3	C	-0.114
4	C	-0.114
5	C	-0.114
6	C	-0.114
7	C	-0.114
8	C	-0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114
15	H	0.114
16	H	0.114

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	-46.938	0.000	0.000
y	0.000	-46.938	0.000
z	0.000	0.000	-46.938

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	11.188	0.000	0.000
y	0.000	11.188	0.000
z	0.000	0.000	11.188

<r²> (average value of r²) Å²

<r²>	166.478
(<r²>)^1/2	12.903

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₈H₈ (cubane)