CCCBDB calculation results Page

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

Energy calculated at TPSSh/daug-cc-pVDZ

	hartrees
Energy at 0K	-309.545579
Energy at 298.15K	-309.555564
HF Energy	-309.545579
Nuclear repulsion energy	366.704847

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 TPSSh/daug-cc-pVDZ

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	3118	3118	0.00	470.00	0.00	0.00
2	A_1g	1022	1022	0.00	0.19	0.00	0.00
3	A_2u	3077	3077	0.00	0.00	0.00	0.00
4	A_2u	1028	1028	0.00	0.00	0.00	0.00
5	E_g	1114	1114	0.00	1.13	0.75	0.86
5	E_g	1114	1114	0.00	1.13	0.75	0.86
6	E_g	915	915	0.00	40.36	0.75	0.86
6	E_g	915	915	0.00	40.35	0.75	0.86
7	E_u	1161	1161	0.00	0.00	0.00	0.00
7	E_u	1161	1161	0.00	0.00	0.00	0.00
8	E_u	609	609	0.00	0.00	0.00	0.00
8	E_u	609	609	0.00	0.00	0.00	0.00
9	T_1g	1148	1148	0.00	0.00	0.75	0.86
9	T_1g	1148	1148	0.00	0.00	0.75	0.86
9	T_1g	1148	1148	0.00	0.00	0.75	0.86
10	T_1u	3098	3098	172.01	0.00	0.00	0.00
10	T_1u	3098	3098	172.01	0.00	0.00	0.00
10	T_1u	3098	3098	172.01	0.00	0.00	0.00
11	T_1u	1264	1264	3.10	0.00	0.00	0.00
11	T_1u	1264	1264	3.10	0.00	0.00	0.00
11	T_1u	1264	1264	3.10	0.00	0.00	0.00
12	T_1u	869	869	8.70	0.00	0.00	0.00
12	T_1u	869	869	8.70	0.00	0.00	0.00
12	T_1u	869	869	8.70	0.00	0.00	0.00
13	T_2g	3088	3088	0.00	166.64	0.75	0.86
13	T_2g	3088	3088	0.00	166.65	0.75	0.86
13	T_2g	3088	3088	0.00	166.69	0.75	0.86
14	T_2g	1217	1217	0.00	18.51	0.75	0.86
14	T_2g	1217	1217	0.00	18.50	0.75	0.86
14	T_2g	1217	1217	0.00	18.52	0.75	0.86
15	T_2g	838	838	0.00	0.62	0.75	0.86
15	T_2g	838	838	0.00	0.62	0.75	0.86
15	T_2g	838	838	0.00	0.62	0.75	0.86
16	T_2g	659	659	0.00	3.15	0.75	0.86
16	T_2g	659	659	0.00	3.16	0.75	0.86
16	T_2g	659	659	0.00	3.15	0.75	0.86
17	T_2u	1067	1067	0.00	0.00	0.00	0.00
17	T_2u	1067	1067	0.00	0.00	0.00	0.00
17	T_2u	1067	1067	0.00	0.00	0.00	0.00
18	T_2u	836	836	0.00	0.00	0.00	0.00
18	T_2u	836	836	0.00	0.00	0.00	0.00
18	T_2u	836	836	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29046.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29046.7 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 TPSSh/daug-cc-pVDZ

A	B	C
0.11184	0.11184	0.11184

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

Geometric Data calculated at TPSSh/daug-cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.785	0.785
C2	-0.785	0.785	0.785
C3	0.785	0.785	-0.785
C4	-0.785	0.785	-0.785
C5	0.785	-0.785	0.785
C6	-0.785	-0.785	0.785
C7	0.785	-0.785	-0.785
C8	-0.785	-0.785	-0.785
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		1.5702	1.5702	2.2206	1.5702	2.2206	2.2206	2.7196	1.0951	2.3770	2.3770	3.1782	2.3770	3.1782	3.1782	3.8147
C2	1.5702		2.2206	1.5702	2.2206	1.5702	2.7196	2.2206	2.3770	1.0951	3.1782	2.3770	3.1782	2.3770	3.8147	3.1782
C3	1.5702	2.2206		1.5702	2.2206	2.7196	1.5702	2.2206	2.3770	3.1782	1.0951	2.3770	3.1782	3.8147	2.3770	3.1782
C4	2.2206	1.5702	1.5702		2.7196	2.2206	2.2206	1.5702	3.1782	2.3770	2.3770	1.0951	3.8147	3.1782	3.1782	2.3770
C5	1.5702	2.2206	2.2206	2.7196		1.5702	1.5702	2.2206	2.3770	3.1782	3.1782	3.8147	1.0951	2.3770	2.3770	3.1782
C6	2.2206	1.5702	2.7196	2.2206	1.5702		2.2206	1.5702	3.1782	2.3770	3.8147	3.1782	2.3770	1.0951	3.1782	2.3770
C7	2.2206	2.7196	1.5702	2.2206	1.5702	2.2206		1.5702	3.1782	3.8147	2.3770	3.1782	2.3770	3.1782	1.0951	2.3770
C8	2.7196	2.2206	2.2206	1.5702	2.2206	1.5702	1.5702		3.8147	3.1782	3.1782	2.3770	3.1782	2.3770	2.3770	1.0951
H9	1.0951	2.3770	2.3770	3.1782	2.3770	3.1782	3.1782	3.8147		2.8347	2.8347	4.0088	2.8347	4.0088	4.0088	4.9098
H10	2.3770	1.0951	3.1782	2.3770	3.1782	2.3770	3.8147	3.1782	2.8347		4.0088	2.8347	4.0088	2.8347	4.9098	4.0088
H11	2.3770	3.1782	1.0951	2.3770	3.1782	3.8147	2.3770	3.1782	2.8347	4.0088		2.8347	4.0088	4.9098	2.8347	4.0088
H12	3.1782	2.3770	2.3770	1.0951	3.8147	3.1782	3.1782	2.3770	4.0088	2.8347	2.8347		4.9098	4.0088	4.0088	2.8347
H13	2.3770	3.1782	3.1782	3.8147	1.0951	2.3770	2.3770	3.1782	2.8347	4.0088	4.0088	4.9098		2.8347	2.8347	4.0088
H14	3.1782	2.3770	3.8147	3.1782	2.3770	1.0951	3.1782	2.3770	4.0088	2.8347	4.9098	4.0088	2.8347		4.0088	2.8347
H15	3.1782	3.8147	2.3770	3.1782	2.3770	3.1782	1.0951	2.3770	4.0088	4.9098	2.8347	4.0088	2.8347	4.0088		2.8347
H16	3.8147	3.1782	3.1782	2.3770	3.1782	2.3770	2.3770	1.0951	4.9098	4.0088	4.0088	2.8347	4.0088	2.8347	2.8347

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 TPSSh/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.572
2	C	0.572
3	C	0.572
4	C	0.572
5	C	0.572
6	C	0.572
7	C	0.572
8	C	0.572
9	H	-0.572
10	H	-0.572
11	H	-0.572
12	H	-0.572
13	H	-0.572
14	H	-0.572
15	H	-0.572
16	H	-0.572

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.711	0.000	0.000
y	0.000	11.711	0.000
z	0.000	0.000	11.711

<r²> (average value of r²) Å²

<r²>	166.273
(<r²>)^1/2	12.895

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: TPSSh/daug-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: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)