CCCBDB calculation results Page

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

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-305.748507
Energy at 298.15K	-305.758589
HF Energy	-305.748507
Nuclear repulsion energy	364.793014

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 wB97X-D/STO-3G

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	3485	3485	0.00	191.82	0.00	0.00
2	A_1g	1128	1128	0.00	35.85	0.00	0.00
3	A_2u	3447	3447	0.00	0.00	0.00	0.00
4	A_2u	1150	1150	0.00	0.00	0.00	0.00
5	E_g	1278	1278	0.00	0.00	0.75	0.86
5	E_g	1278	1278	0.00	0.00	0.75	0.86
6	E_g	1013	1013	0.00	38.73	0.75	0.86
6	E_g	1013	1013	0.00	38.73	0.75	0.86
7	E_u	1279	1279	0.00	0.00	0.00	0.00
7	E_u	1279	1279	0.00	0.00	0.00	0.00
8	E_u	689	689	0.00	0.00	0.00	0.00
8	E_u	689	689	0.00	0.00	0.00	0.00
9	T_1g	1255	1255	0.00	0.00	0.00	0.00
9	T_1g	1255	1255	0.00	0.00	0.00	0.00
9	T_1g	1255	1255	0.00	0.00	0.00	0.00
10	T_1u	3467	3467	0.36	0.00	0.00	0.00
10	T_1u	3467	3467	0.36	0.00	0.00	0.00
10	T_1u	3467	3467	0.36	0.00	0.00	0.00
11	T_1u	1410	1410	0.47	0.00	0.00	0.00
11	T_1u	1410	1410	0.47	0.00	0.00	0.00
11	T_1u	1410	1410	0.47	0.00	0.00	0.00
12	T_1u	961	961	0.49	0.00	0.00	0.00
12	T_1u	961	961	0.49	0.00	0.00	0.00
12	T_1u	961	961	0.49	0.00	0.00	0.00
13	T_2g	3457	3457	0.00	92.94	0.75	0.86
13	T_2g	3457	3457	0.00	92.94	0.75	0.86
13	T_2g	3457	3457	0.00	92.94	0.75	0.86
14	T_2g	1405	1405	0.00	12.13	0.75	0.86
14	T_2g	1405	1405	0.00	12.13	0.75	0.86
14	T_2g	1405	1405	0.00	12.13	0.75	0.86
15	T_2g	948	948	0.00	10.37	0.75	0.86
15	T_2g	948	948	0.00	10.37	0.75	0.86
15	T_2g	948	948	0.00	10.37	0.75	0.86
16	T_2g	769	769	0.00	1.05	0.75	0.86
16	T_2g	769	769	0.00	1.05	0.75	0.86
16	T_2g	769	769	0.00	1.05	0.75	0.86
17	T_2u	1260	1260	0.00	0.00	0.00	0.00
17	T_2u	1260	1260	0.00	0.00	0.00	0.00
17	T_2u	1260	1260	0.00	0.00	0.00	0.00
18	T_2u	961	961	0.00	0.00	0.00	0.00
18	T_2u	961	961	0.00	0.00	0.00	0.00
18	T_2u	961	961	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 32701.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32701.3 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 wB97X-D/STO-3G

A	B	C
0.11067	0.11067	0.11067

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	0.789	0.789
C2	-0.789	0.789	0.789
C3	0.789	0.789	-0.789
C4	-0.789	0.789	-0.789
C5	0.789	-0.789	0.789
C6	-0.789	-0.789	0.789
C7	0.789	-0.789	-0.789
C8	-0.789	-0.789	-0.789
H9	1.424	1.424	1.424
H10	-1.424	1.424	1.424
H11	1.424	1.424	-1.424
H12	-1.424	1.424	-1.424
H13	1.424	-1.424	1.424
H14	-1.424	-1.424	1.424
H15	1.424	-1.424	-1.424
H16	-1.424	-1.424	-1.424

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5787	1.5787	2.2326	1.5787	2.2326	2.2326	2.7343	1.0996	2.3886	2.3886	3.1941	2.3886	3.1941	3.1941	3.8339
C2	1.5787		2.2326	1.5787	2.2326	1.5787	2.7343	2.2326	2.3886	1.0996	3.1941	2.3886	3.1941	2.3886	3.8339	3.1941
C3	1.5787	2.2326		1.5787	2.2326	2.7343	1.5787	2.2326	2.3886	3.1941	1.0996	2.3886	3.1941	3.8339	2.3886	3.1941
C4	2.2326	1.5787	1.5787		2.7343	2.2326	2.2326	1.5787	3.1941	2.3886	2.3886	1.0996	3.8339	3.1941	3.1941	2.3886
C5	1.5787	2.2326	2.2326	2.7343		1.5787	1.5787	2.2326	2.3886	3.1941	3.1941	3.8339	1.0996	2.3886	2.3886	3.1941
C6	2.2326	1.5787	2.7343	2.2326	1.5787		2.2326	1.5787	3.1941	2.3886	3.8339	3.1941	2.3886	1.0996	3.1941	2.3886
C7	2.2326	2.7343	1.5787	2.2326	1.5787	2.2326		1.5787	3.1941	3.8339	2.3886	3.1941	2.3886	3.1941	1.0996	2.3886
C8	2.7343	2.2326	2.2326	1.5787	2.2326	1.5787	1.5787		3.8339	3.1941	3.1941	2.3886	3.1941	2.3886	2.3886	1.0996
H9	1.0996	2.3886	2.3886	3.1941	2.3886	3.1941	3.1941	3.8339		2.8483	2.8483	4.0281	2.8483	4.0281	4.0281	4.9334
H10	2.3886	1.0996	3.1941	2.3886	3.1941	2.3886	3.8339	3.1941	2.8483		4.0281	2.8483	4.0281	2.8483	4.9334	4.0281
H11	2.3886	3.1941	1.0996	2.3886	3.1941	3.8339	2.3886	3.1941	2.8483	4.0281		2.8483	4.0281	4.9334	2.8483	4.0281
H12	3.1941	2.3886	2.3886	1.0996	3.8339	3.1941	3.1941	2.3886	4.0281	2.8483	2.8483		4.9334	4.0281	4.0281	2.8483
H13	2.3886	3.1941	3.1941	3.8339	1.0996	2.3886	2.3886	3.1941	2.8483	4.0281	4.0281	4.9334		2.8483	2.8483	4.0281
H14	3.1941	2.3886	3.8339	3.1941	2.3886	1.0996	3.1941	2.3886	4.0281	2.8483	4.9334	4.0281	2.8483		4.0281	2.8483
H15	3.1941	3.8339	2.3886	3.1941	2.3886	3.1941	1.0996	2.3886	4.0281	4.9334	2.8483	4.0281	2.8483	4.0281		2.8483
H16	3.8339	3.1941	3.1941	2.3886	3.1941	2.3886	2.3886	1.0996	4.9334	4.0281	4.0281	2.8483	4.0281	2.8483	2.8483

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 wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.071
3	C	-0.071
4	C	-0.071
5	C	-0.071
6	C	-0.071
7	C	-0.071
8	C	-0.071
9	H	0.071
10	H	0.071
11	H	0.071
12	H	0.071
13	H	0.071
14	H	0.071
15	H	0.071
16	H	0.071

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	-43.543	0.000	0.000
y	0.000	-43.543	0.000
z	0.000	0.000	-43.543

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	5.531	0.000	0.000
y	0.000	5.531	0.000
z	0.000	0.000	5.531

<r²> (average value of r²) Å²

<r²>	165.592
(<r²>)^1/2	12.868

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: wB97X-D/STO-3G

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: wB97X-D/STO-3G

States and conformations

All results from a given calculation for C₈H₈ (cubane)