CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-309.417052
Energy at 298.15K	-309.427095
Nuclear repulsion energy	368.067393

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3139	3022	0.00
2	A_1g	1036	998	0.00
3	A_2u	3101	2985	0.00
4	A_2u	1042	1003	0.00
5	E_g	1129	1087	0.00
5	E_g	1129	1087	0.00
6	E_g	927	892	0.00
6	E_g	927	892	0.00
7	E_u	1176	1133	0.00
7	E_u	1176	1133	0.00
8	E_u	623	600	0.00
8	E_u	623	600	0.00
9	T_1g	1159	1116	0.00
9	T_1g	1159	1116	0.00
9	T_1g	1159	1116	0.00
10	T_1u	3119	3003	158.33
10	T_1u	3119	3003	158.34
10	T_1u	3119	3003	158.33
11	T_1u	1277	1229	6.08
11	T_1u	1277	1229	6.08
11	T_1u	1277	1229	6.08
12	T_1u	881	848	10.96
12	T_1u	881	848	10.96
12	T_1u	881	848	10.96
13	T_2g	3111	2995	0.00
13	T_2g	3111	2995	0.00
13	T_2g	3111	2995	0.00
14	T_2g	1233	1187	0.00
14	T_2g	1233	1187	0.00
14	T_2g	1233	1187	0.00
15	T_2g	852	820	0.00
15	T_2g	852	820	0.00
15	T_2g	852	820	0.00
16	T_2g	679	654	0.00
16	T_2g	679	654	0.00
16	T_2g	679	654	0.00
17	T_2u	1084	1044	0.00
17	T_2u	1084	1044	0.00
17	T_2u	1084	1044	0.00
18	T_2u	850	818	0.00
18	T_2u	850	818	0.00
18	T_2u	850	818	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29379.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 28284.0 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 B3PW91/6-311G*

A	B	C
0.11267	0.11267	0.11267

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.782	0.782	0.782
C2	-0.782	0.782	0.782
C3	0.782	0.782	-0.782
C4	-0.782	0.782	-0.782
C5	0.782	-0.782	0.782
C6	-0.782	-0.782	0.782
C7	0.782	-0.782	-0.782
C8	-0.782	-0.782	-0.782
H9	1.412	1.412	1.412
H10	-1.412	1.412	1.412
H11	1.412	1.412	-1.412
H12	-1.412	1.412	-1.412
H13	1.412	-1.412	1.412
H14	-1.412	-1.412	1.412
H15	1.412	-1.412	-1.412
H16	-1.412	-1.412	-1.412

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5645	1.5645	2.2125	1.5645	2.2125	2.2125	2.7098	1.0904	2.3678	2.3678	3.1661	2.3678	3.1661	3.1661	3.8002
C2	1.5645		2.2125	1.5645	2.2125	1.5645	2.7098	2.2125	2.3678	1.0904	3.1661	2.3678	3.1661	2.3678	3.8002	3.1661
C3	1.5645	2.2125		1.5645	2.2125	2.7098	1.5645	2.2125	2.3678	3.1661	1.0904	2.3678	3.1661	3.8002	2.3678	3.1661
C4	2.2125	1.5645	1.5645		2.7098	2.2125	2.2125	1.5645	3.1661	2.3678	2.3678	1.0904	3.8002	3.1661	3.1661	2.3678
C5	1.5645	2.2125	2.2125	2.7098		1.5645	1.5645	2.2125	2.3678	3.1661	3.1661	3.8002	1.0904	2.3678	2.3678	3.1661
C6	2.2125	1.5645	2.7098	2.2125	1.5645		2.2125	1.5645	3.1661	2.3678	3.8002	3.1661	2.3678	1.0904	3.1661	2.3678
C7	2.2125	2.7098	1.5645	2.2125	1.5645	2.2125		1.5645	3.1661	3.8002	2.3678	3.1661	2.3678	3.1661	1.0904	2.3678
C8	2.7098	2.2125	2.2125	1.5645	2.2125	1.5645	1.5645		3.8002	3.1661	3.1661	2.3678	3.1661	2.3678	2.3678	1.0904
H9	1.0904	2.3678	2.3678	3.1661	2.3678	3.1661	3.1661	3.8002		2.8236	2.8236	3.9932	2.8236	3.9932	3.9932	4.8906
H10	2.3678	1.0904	3.1661	2.3678	3.1661	2.3678	3.8002	3.1661	2.8236		3.9932	2.8236	3.9932	2.8236	4.8906	3.9932
H11	2.3678	3.1661	1.0904	2.3678	3.1661	3.8002	2.3678	3.1661	2.8236	3.9932		2.8236	3.9932	4.8906	2.8236	3.9932
H12	3.1661	2.3678	2.3678	1.0904	3.8002	3.1661	3.1661	2.3678	3.9932	2.8236	2.8236		4.8906	3.9932	3.9932	2.8236
H13	2.3678	3.1661	3.1661	3.8002	1.0904	2.3678	2.3678	3.1661	2.8236	3.9932	3.9932	4.8906		2.8236	2.8236	3.9932
H14	3.1661	2.3678	3.8002	3.1661	2.3678	1.0904	3.1661	2.3678	3.9932	2.8236	4.8906	3.9932	2.8236		3.9932	2.8236
H15	3.1661	3.8002	2.3678	3.1661	2.3678	3.1661	1.0904	2.3678	3.9932	4.8906	2.8236	3.9932	2.8236	3.9932		2.8236
H16	3.8002	3.1661	3.1661	2.3678	3.1661	2.3678	2.3678	1.0904	4.8906	3.9932	3.9932	2.8236	3.9932	2.8236	2.8236

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 B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	-0.177
3	C	-0.177
4	C	-0.177
5	C	-0.177
6	C	-0.177
7	C	-0.177
8	C	-0.177
9	H	0.177
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177
14	H	0.177
15	H	0.177
16	H	0.177

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	-46.469	0.000	0.000
y	0.000	-46.469	0.000
z	0.000	0.000	-46.469

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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)