CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-305.495527
Energy at 298.15K	-305.505621
HF Energy	-305.495527
Nuclear repulsion energy	365.407138

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 HSEh1PBE/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	3487	3080	0.00	195.79	0.00	0.00
2	A_1g	1136	1003	0.00	34.24	0.00	0.00
3	A_2u	3448	3045	0.00	0.00	0.00	0.00
4	A_2u	1151	1016	0.00	0.00	0.00	0.00
5	E_g	1280	1130	0.00	0.00	0.75	0.86
5	E_g	1280	1130	0.00	0.00	0.75	0.86
6	E_g	1018	899	0.00	37.61	0.75	0.86
6	E_g	1018	899	0.00	37.61	0.75	0.86
7	E_u	1277	1128	0.00	0.00	0.00	0.00
7	E_u	1277	1128	0.00	0.00	0.00	0.00
8	E_u	690	609	0.00	0.00	0.00	0.00
8	E_u	690	609	0.00	0.00	0.00	0.00
9	T_1g	1253	1107	0.00	0.00	0.00	0.00
9	T_1g	1253	1107	0.00	0.00	0.00	0.00
9	T_1g	1253	1107	0.00	0.00	0.00	0.00
10	T_1u	3469	3064	0.89	0.00	0.00	0.00
10	T_1u	3469	3064	0.89	0.00	0.00	0.00
10	T_1u	3469	3064	0.89	0.00	0.00	0.00
11	T_1u	1411	1246	0.78	0.00	0.00	0.00
11	T_1u	1411	1246	0.78	0.00	0.00	0.00
11	T_1u	1411	1246	0.78	0.00	0.00	0.00
12	T_1u	965	852	0.64	0.00	0.00	0.00
12	T_1u	965	852	0.64	0.00	0.00	0.00
12	T_1u	965	852	0.64	0.00	0.00	0.00
13	T_2g	3459	3055	0.00	93.58	0.75	0.86
13	T_2g	3459	3055	0.00	93.58	0.75	0.86
13	T_2g	3459	3055	0.00	93.58	0.75	0.86
14	T_2g	1404	1240	0.00	11.84	0.75	0.86
14	T_2g	1404	1240	0.00	11.84	0.75	0.86
14	T_2g	1404	1240	0.00	11.84	0.75	0.86
15	T_2g	950	839	0.00	10.14	0.75	0.86
15	T_2g	950	839	0.00	10.14	0.75	0.86
15	T_2g	950	839	0.00	10.14	0.75	0.86
16	T_2g	770	680	0.00	0.98	0.75	0.86
16	T_2g	770	680	0.00	0.98	0.75	0.86
16	T_2g	770	680	0.00	0.98	0.75	0.86
17	T_2u	1260	1112	0.00	0.00	0.00	0.00
17	T_2u	1260	1112	0.00	0.00	0.00	0.00
17	T_2u	1260	1112	0.00	0.00	0.00	0.00
18	T_2u	963	850	0.00	0.00	0.00	0.00
18	T_2u	963	850	0.00	0.00	0.00	0.00
18	T_2u	963	850	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 32730.3 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 28904.2 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 HSEh1PBE/STO-3G

A	B	C
0.11105	0.11105	0.11105

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	0.788	0.788
C2	-0.788	0.788	0.788
C3	0.788	0.788	-0.788
C4	-0.788	0.788	-0.788
C5	0.788	-0.788	0.788
C6	-0.788	-0.788	0.788
C7	0.788	-0.788	-0.788
C8	-0.788	-0.788	-0.788
H9	1.423	1.423	1.423
H10	-1.423	1.423	1.423
H11	1.423	1.423	-1.423
H12	-1.423	1.423	-1.423
H13	1.423	-1.423	1.423
H14	-1.423	-1.423	1.423
H15	1.423	-1.423	-1.423
H16	-1.423	-1.423	-1.423

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5757	1.5757	2.2283	1.5757	2.2283	2.2283	2.7291	1.0994	2.3857	2.3857	3.1897	2.3857	3.1897	3.1897	3.8285
C2	1.5757		2.2283	1.5757	2.2283	1.5757	2.7291	2.2283	2.3857	1.0994	3.1897	2.3857	3.1897	2.3857	3.8285	3.1897
C3	1.5757	2.2283		1.5757	2.2283	2.7291	1.5757	2.2283	2.3857	3.1897	1.0994	2.3857	3.1897	3.8285	2.3857	3.1897
C4	2.2283	1.5757	1.5757		2.7291	2.2283	2.2283	1.5757	3.1897	2.3857	2.3857	1.0994	3.8285	3.1897	3.1897	2.3857
C5	1.5757	2.2283	2.2283	2.7291		1.5757	1.5757	2.2283	2.3857	3.1897	3.1897	3.8285	1.0994	2.3857	2.3857	3.1897
C6	2.2283	1.5757	2.7291	2.2283	1.5757		2.2283	1.5757	3.1897	2.3857	3.8285	3.1897	2.3857	1.0994	3.1897	2.3857
C7	2.2283	2.7291	1.5757	2.2283	1.5757	2.2283		1.5757	3.1897	3.8285	2.3857	3.1897	2.3857	3.1897	1.0994	2.3857
C8	2.7291	2.2283	2.2283	1.5757	2.2283	1.5757	1.5757		3.8285	3.1897	3.1897	2.3857	3.1897	2.3857	2.3857	1.0994
H9	1.0994	2.3857	2.3857	3.1897	2.3857	3.1897	3.1897	3.8285		2.8451	2.8451	4.0236	2.8451	4.0236	4.0236	4.9279
H10	2.3857	1.0994	3.1897	2.3857	3.1897	2.3857	3.8285	3.1897	2.8451		4.0236	2.8451	4.0236	2.8451	4.9279	4.0236
H11	2.3857	3.1897	1.0994	2.3857	3.1897	3.8285	2.3857	3.1897	2.8451	4.0236		2.8451	4.0236	4.9279	2.8451	4.0236
H12	3.1897	2.3857	2.3857	1.0994	3.8285	3.1897	3.1897	2.3857	4.0236	2.8451	2.8451		4.9279	4.0236	4.0236	2.8451
H13	2.3857	3.1897	3.1897	3.8285	1.0994	2.3857	2.3857	3.1897	2.8451	4.0236	4.0236	4.9279		2.8451	2.8451	4.0236
H14	3.1897	2.3857	3.8285	3.1897	2.3857	1.0994	3.1897	2.3857	4.0236	2.8451	4.9279	4.0236	2.8451		4.0236	2.8451
H15	3.1897	3.8285	2.3857	3.1897	2.3857	3.1897	1.0994	2.3857	4.0236	4.9279	2.8451	4.0236	2.8451	4.0236		2.8451
H16	3.8285	3.1897	3.1897	2.3857	3.1897	2.3857	2.3857	1.0994	4.9279	4.0236	4.0236	2.8451	4.0236	2.8451	2.8451

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 HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.074
3	C	-0.074
4	C	-0.074
5	C	-0.074
6	C	-0.074
7	C	-0.074
8	C	-0.074
9	H	0.074
10	H	0.074
11	H	0.074
12	H	0.074
13	H	0.074
14	H	0.074
15	H	0.074
16	H	0.074

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	-43.429	0.000	0.000
y	0.000	-43.429	0.000
z	0.000	0.000	-43.429

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	5.471	0.000	0.000
y	0.000	5.471	0.000
z	0.000	0.000	5.471

<r²> (average value of r²) Å²

<r²>	165.069
(<r²>)^1/2	12.848

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₈H₈ (cubane)