CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-309.386675
Energy at 298.15K	-309.396718
Nuclear repulsion energy	367.395227

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3142	3032	0.00
2	A_1g	1039	1003	0.00
3	A_2u	3105	2996	0.00
4	A_2u	1037	1001	0.00
5	E_g	1129	1089	0.00
5	E_g	1129	1089	0.00
6	E_g	918	886	0.00
6	E_g	918	886	0.00
7	E_u	1170	1129	0.00
7	E_u	1170	1129	0.00
8	E_u	621	600	0.00
8	E_u	621	600	0.00
9	T_1g	1150	1110	0.00
9	T_1g	1150	1110	0.00
9	T_1g	1150	1110	0.00
10	T_1u	3124	3014	121.86
10	T_1u	3124	3014	121.86
10	T_1u	3124	3014	121.86
11	T_1u	1271	1226	3.87
11	T_1u	1271	1226	3.87
11	T_1u	1271	1226	3.87
12	T_1u	878	848	9.24
12	T_1u	878	848	9.24
12	T_1u	878	848	9.24
13	T_2g	3116	3007	0.00
13	T_2g	3116	3007	0.00
13	T_2g	3116	3007	0.00
14	T_2g	1234	1191	0.00
14	T_2g	1234	1191	0.00
14	T_2g	1234	1191	0.00
15	T_2g	848	818	0.00
15	T_2g	848	818	0.00
15	T_2g	848	818	0.00
16	T_2g	676	652	0.00
16	T_2g	676	652	0.00
16	T_2g	676	652	0.00
17	T_2u	1088	1050	0.00
17	T_2u	1088	1050	0.00
17	T_2u	1088	1050	0.00
18	T_2u	842	812	0.00
18	T_2u	842	812	0.00
18	T_2u	842	812	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29338.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 28311.3 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 B3PW91/cc-pVDZ

A	B	C
0.11230	0.11230	0.11230

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.783	0.783
C2	-0.783	0.783	0.783
C3	0.783	0.783	-0.783
C4	-0.783	0.783	-0.783
C5	0.783	-0.783	0.783
C6	-0.783	-0.783	0.783
C7	0.783	-0.783	-0.783
C8	-0.783	-0.783	-0.783
H9	1.417	1.417	1.417
H10	-1.417	1.417	1.417
H11	1.417	1.417	-1.417
H12	-1.417	1.417	-1.417
H13	1.417	-1.417	1.417
H14	-1.417	-1.417	1.417
H15	1.417	-1.417	-1.417
H16	-1.417	-1.417	-1.417

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5662	1.5662	2.2150	1.5662	2.2150	2.2150	2.7128	1.0978	2.3756	2.3756	3.1752	2.3756	3.1752	3.1752	3.8106
C2	1.5662		2.2150	1.5662	2.2150	1.5662	2.7128	2.2150	2.3756	1.0978	3.1752	2.3756	3.1752	2.3756	3.8106	3.1752
C3	1.5662	2.2150		1.5662	2.2150	2.7128	1.5662	2.2150	2.3756	3.1752	1.0978	2.3756	3.1752	3.8106	2.3756	3.1752
C4	2.2150	1.5662	1.5662		2.7128	2.2150	2.2150	1.5662	3.1752	2.3756	2.3756	1.0978	3.8106	3.1752	3.1752	2.3756
C5	1.5662	2.2150	2.2150	2.7128		1.5662	1.5662	2.2150	2.3756	3.1752	3.1752	3.8106	1.0978	2.3756	2.3756	3.1752
C6	2.2150	1.5662	2.7128	2.2150	1.5662		2.2150	1.5662	3.1752	2.3756	3.8106	3.1752	2.3756	1.0978	3.1752	2.3756
C7	2.2150	2.7128	1.5662	2.2150	1.5662	2.2150		1.5662	3.1752	3.8106	2.3756	3.1752	2.3756	3.1752	1.0978	2.3756
C8	2.7128	2.2150	2.2150	1.5662	2.2150	1.5662	1.5662		3.8106	3.1752	3.1752	2.3756	3.1752	2.3756	2.3756	1.0978
H9	1.0978	2.3756	2.3756	3.1752	2.3756	3.1752	3.1752	3.8106		2.8338	2.8338	4.0076	2.8338	4.0076	4.0076	4.9083
H10	2.3756	1.0978	3.1752	2.3756	3.1752	2.3756	3.8106	3.1752	2.8338		4.0076	2.8338	4.0076	2.8338	4.9083	4.0076
H11	2.3756	3.1752	1.0978	2.3756	3.1752	3.8106	2.3756	3.1752	2.8338	4.0076		2.8338	4.0076	4.9083	2.8338	4.0076
H12	3.1752	2.3756	2.3756	1.0978	3.8106	3.1752	3.1752	2.3756	4.0076	2.8338	2.8338		4.9083	4.0076	4.0076	2.8338
H13	2.3756	3.1752	3.1752	3.8106	1.0978	2.3756	2.3756	3.1752	2.8338	4.0076	4.0076	4.9083		2.8338	2.8338	4.0076
H14	3.1752	2.3756	3.8106	3.1752	2.3756	1.0978	3.1752	2.3756	4.0076	2.8338	4.9083	4.0076	2.8338		4.0076	2.8338
H15	3.1752	3.8106	2.3756	3.1752	2.3756	3.1752	1.0978	2.3756	4.0076	4.9083	2.8338	4.0076	2.8338	4.0076		2.8338
H16	3.8106	3.1752	3.1752	2.3756	3.1752	2.3756	2.3756	1.0978	4.9083	4.0076	4.0076	2.8338	4.0076	2.8338	2.8338

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/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.028
2	C	0.028
3	C	0.028
4	C	0.028
5	C	0.028
6	C	0.028
7	C	0.028
8	C	0.028
9	H	-0.028
10	H	-0.028
11	H	-0.028
12	H	-0.028
13	H	-0.028
14	H	-0.028
15	H	-0.028
16	H	-0.028

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	-46.539	0.000	0.000
y	0.000	-46.539	0.000
z	0.000	0.000	-46.539

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/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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)