CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-307.425285
Energy at 298.15K	-307.435824
HF Energy	-307.425285
Nuclear repulsion energy	369.517607

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 HF/6-31G(2df,p)

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	3285	2974	0.00	466.24	0.00	0.00
2	A_1g	1085	982	0.00	66.37	0.00	0.00
3	A_2u	3245	2938	0.00	0.00	0.00	0.00
4	A_2u	1144	1036	0.00	0.00	0.00	0.00
5	E_g	1231	1115	0.00	0.00	0.75	0.86
5	E_g	1231	1115	0.00	0.00	0.75	0.86
6	E_g	983	890	0.00	33.61	0.75	0.86
6	E_g	983	890	0.00	33.61	0.75	0.86
7	E_u	1297	1174	0.00	0.00	0.00	0.00
7	E_u	1297	1174	0.00	0.00	0.00	0.00
8	E_u	686	621	0.00	0.00	0.00	0.00
8	E_u	686	621	0.00	0.00	0.00	0.00
9	T_1g	1276	1156	0.00	0.00	0.00	0.00
9	T_1g	1276	1156	0.00	0.00	0.00	0.00
9	T_1g	1276	1156	0.00	0.00	0.00	0.00
10	T_1u	3265	2956	141.67	0.00	0.00	0.00
10	T_1u	3265	2956	141.67	0.00	0.00	0.00
10	T_1u	3265	2956	141.67	0.00	0.00	0.00
11	T_1u	1401	1268	0.59	0.00	0.00	0.00
11	T_1u	1401	1268	0.59	0.00	0.00	0.00
11	T_1u	1401	1268	0.59	0.00	0.00	0.00
12	T_1u	933	845	8.61	0.00	0.00	0.00
12	T_1u	933	845	8.61	0.00	0.00	0.00
12	T_1u	933	845	8.61	0.00	0.00	0.00
13	T_2g	3255	2947	0.00	206.59	0.75	0.86
13	T_2g	3255	2947	0.00	206.59	0.75	0.86
13	T_2g	3255	2947	0.00	206.59	0.75	0.86
14	T_2g	1370	1240	0.00	9.39	0.75	0.86
14	T_2g	1370	1240	0.00	9.39	0.75	0.86
14	T_2g	1370	1240	0.00	9.39	0.75	0.86
15	T_2g	920	833	0.00	6.56	0.75	0.86
15	T_2g	920	833	0.00	6.56	0.75	0.86
15	T_2g	920	833	0.00	6.56	0.75	0.86
16	T_2g	739	669	0.00	0.91	0.75	0.86
16	T_2g	739	669	0.00	0.91	0.75	0.86
16	T_2g	739	669	0.00	0.91	0.75	0.86
17	T_2u	1199	1085	0.00	0.00	0.00	0.00
17	T_2u	1199	1085	0.00	0.00	0.00	0.00
17	T_2u	1199	1085	0.00	0.00	0.00	0.00
18	T_2u	912	826	0.00	0.00	0.00	0.00
18	T_2u	912	826	0.00	0.00	0.00	0.00
18	T_2u	912	826	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31477.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 28503.3 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 HF/6-31G(2df,p)

A	B	C
0.11351	0.11351	0.11351

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	0.780	0.780
C2	-0.780	0.780	0.780
C3	0.780	0.780	-0.780
C4	-0.780	0.780	-0.780
C5	0.780	-0.780	0.780
C6	-0.780	-0.780	0.780
C7	0.780	-0.780	-0.780
C8	-0.780	-0.780	-0.780
H9	1.403	1.403	1.403
H10	-1.403	1.403	1.403
H11	1.403	1.403	-1.403
H12	-1.403	1.403	-1.403
H13	1.403	-1.403	1.403
H14	-1.403	-1.403	1.403
H15	1.403	-1.403	-1.403
H16	-1.403	-1.403	-1.403

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5596	1.5596	2.2056	1.5596	2.2056	2.2056	2.7013	1.0802	2.3547	2.3547	3.1499	2.3547	3.1499	3.1499	3.7815
C2	1.5596		2.2056	1.5596	2.2056	1.5596	2.7013	2.2056	2.3547	1.0802	3.1499	2.3547	3.1499	2.3547	3.7815	3.1499
C3	1.5596	2.2056		1.5596	2.2056	2.7013	1.5596	2.2056	2.3547	3.1499	1.0802	2.3547	3.1499	3.7815	2.3547	3.1499
C4	2.2056	1.5596	1.5596		2.7013	2.2056	2.2056	1.5596	3.1499	2.3547	2.3547	1.0802	3.7815	3.1499	3.1499	2.3547
C5	1.5596	2.2056	2.2056	2.7013		1.5596	1.5596	2.2056	2.3547	3.1499	3.1499	3.7815	1.0802	2.3547	2.3547	3.1499
C6	2.2056	1.5596	2.7013	2.2056	1.5596		2.2056	1.5596	3.1499	2.3547	3.7815	3.1499	2.3547	1.0802	3.1499	2.3547
C7	2.2056	2.7013	1.5596	2.2056	1.5596	2.2056		1.5596	3.1499	3.7815	2.3547	3.1499	2.3547	3.1499	1.0802	2.3547
C8	2.7013	2.2056	2.2056	1.5596	2.2056	1.5596	1.5596		3.7815	3.1499	3.1499	2.3547	3.1499	2.3547	2.3547	1.0802
H9	1.0802	2.3547	2.3547	3.1499	2.3547	3.1499	3.1499	3.7815		2.8069	2.8069	3.9696	2.8069	3.9696	3.9696	4.8617
H10	2.3547	1.0802	3.1499	2.3547	3.1499	2.3547	3.7815	3.1499	2.8069		3.9696	2.8069	3.9696	2.8069	4.8617	3.9696
H11	2.3547	3.1499	1.0802	2.3547	3.1499	3.7815	2.3547	3.1499	2.8069	3.9696		2.8069	3.9696	4.8617	2.8069	3.9696
H12	3.1499	2.3547	2.3547	1.0802	3.7815	3.1499	3.1499	2.3547	3.9696	2.8069	2.8069		4.8617	3.9696	3.9696	2.8069
H13	2.3547	3.1499	3.1499	3.7815	1.0802	2.3547	2.3547	3.1499	2.8069	3.9696	3.9696	4.8617		2.8069	2.8069	3.9696
H14	3.1499	2.3547	3.7815	3.1499	2.3547	1.0802	3.1499	2.3547	3.9696	2.8069	4.8617	3.9696	2.8069		3.9696	2.8069
H15	3.1499	3.7815	2.3547	3.1499	2.3547	3.1499	1.0802	2.3547	3.9696	4.8617	2.8069	3.9696	2.8069	3.9696		2.8069
H16	3.7815	3.1499	3.1499	2.3547	3.1499	2.3547	2.3547	1.0802	4.8617	3.9696	3.9696	2.8069	3.9696	2.8069	2.8069

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 HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	C	-0.110
3	C	-0.110
4	C	-0.110
5	C	-0.110
6	C	-0.110
7	C	-0.110
8	C	-0.110
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110
13	H	0.110
14	H	0.110
15	H	0.110
16	H	0.110

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	-46.504	0.000	0.000
y	0.000	-46.504	0.000
z	0.000	0.000	-46.504

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	9.826	0.000	0.000
y	0.000	9.826	0.000
z	0.000	0.000	9.826

<r²> (average value of r²) Å²

<r²>	163.883
(<r²>)^1/2	12.802

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₈ (cubane)