CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-309.147786
Energy at 298.15K	-309.157884
HF Energy	-309.147786
Nuclear repulsion energy	368.751889

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/6-31G**

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	3168	3023	0.00	534.10	0.00	0.00
2	A_1g	1044	997	0.00	49.96	0.00	0.00
3	A_2u	3132	2989	0.00	0.00	0.00	0.00
4	A_2u	1037	990	0.00	0.00	0.00	0.00
5	E_g	1146	1094	0.00	0.51	0.75	0.86
5	E_g	1146	1094	0.00	0.51	0.75	0.86
6	E_g	940	897	0.00	37.49	0.75	0.86
6	E_g	940	897	0.00	37.49	0.75	0.86
7	E_u	1195	1140	0.00	0.00	0.00	0.00
7	E_u	1195	1140	0.00	0.00	0.00	0.00
8	E_u	625	596	0.00	0.00	0.00	0.00
8	E_u	625	596	0.00	0.00	0.00	0.00
9	T_1g	1170	1116	0.00	0.00	0.00	0.00
9	T_1g	1170	1116	0.00	0.00	0.00	0.00
9	T_1g	1170	1116	0.00	0.00	0.00	0.00
10	T_1u	3150	3006	119.03	0.00	0.00	0.00
10	T_1u	3150	3006	119.03	0.00	0.00	0.00
10	T_1u	3150	3006	119.03	0.00	0.00	0.00
11	T_1u	1294	1235	4.18	0.00	0.00	0.00
11	T_1u	1294	1235	4.18	0.00	0.00	0.00
11	T_1u	1294	1235	4.18	0.00	0.00	0.00
12	T_1u	890	849	7.95	0.00	0.00	0.00
12	T_1u	890	849	7.95	0.00	0.00	0.00
12	T_1u	890	849	7.95	0.00	0.00	0.00
13	T_2g	3142	2999	0.00	229.65	0.75	0.86
13	T_2g	3142	2999	0.00	229.65	0.75	0.86
13	T_2g	3142	2999	0.00	229.65	0.75	0.86
14	T_2g	1253	1196	0.00	10.79	0.75	0.86
14	T_2g	1253	1196	0.00	10.79	0.75	0.86
14	T_2g	1253	1196	0.00	10.79	0.75	0.86
15	T_2g	864	824	0.00	7.97	0.75	0.86
15	T_2g	864	824	0.00	7.97	0.75	0.86
15	T_2g	864	824	0.00	7.97	0.75	0.86
16	T_2g	680	649	0.00	1.01	0.75	0.86
16	T_2g	680	649	0.00	1.01	0.75	0.86
16	T_2g	680	649	0.00	1.01	0.75	0.86
17	T_2u	1102	1052	0.00	0.00	0.00	0.00
17	T_2u	1102	1052	0.00	0.00	0.00	0.00
17	T_2u	1102	1052	0.00	0.00	0.00	0.00
18	T_2u	866	826	0.00	0.00	0.00	0.00
18	T_2u	866	826	0.00	0.00	0.00	0.00
18	T_2u	866	826	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29711.3 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 28353.5 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/6-31G**

A	B	C
0.11311	0.11311	0.11311

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	0.781	0.781
C2	-0.781	0.781	0.781
C3	0.781	0.781	-0.781
C4	-0.781	0.781	-0.781
C5	0.781	-0.781	0.781
C6	-0.781	-0.781	0.781
C7	0.781	-0.781	-0.781
C8	-0.781	-0.781	-0.781
H9	1.410	1.410	1.410
H10	-1.410	1.410	1.410
H11	1.410	1.410	-1.410
H12	-1.410	1.410	-1.410
H13	1.410	-1.410	1.410
H14	-1.410	-1.410	1.410
H15	1.410	-1.410	-1.410
H16	-1.410	-1.410	-1.410

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5610	1.5610	2.2076	1.5610	2.2076	2.2076	2.7038	1.0910	2.3651	2.3651	3.1618	2.3651	3.1618	3.1618	3.7948
C2	1.5610		2.2076	1.5610	2.2076	1.5610	2.7038	2.2076	2.3651	1.0910	3.1618	2.3651	3.1618	2.3651	3.7948	3.1618
C3	1.5610	2.2076		1.5610	2.2076	2.7038	1.5610	2.2076	2.3651	3.1618	1.0910	2.3651	3.1618	3.7948	2.3651	3.1618
C4	2.2076	1.5610	1.5610		2.7038	2.2076	2.2076	1.5610	3.1618	2.3651	2.3651	1.0910	3.7948	3.1618	3.1618	2.3651
C5	1.5610	2.2076	2.2076	2.7038		1.5610	1.5610	2.2076	2.3651	3.1618	3.1618	3.7948	1.0910	2.3651	2.3651	3.1618
C6	2.2076	1.5610	2.7038	2.2076	1.5610		2.2076	1.5610	3.1618	2.3651	3.7948	3.1618	2.3651	1.0910	3.1618	2.3651
C7	2.2076	2.7038	1.5610	2.2076	1.5610	2.2076		1.5610	3.1618	3.7948	2.3651	3.1618	2.3651	3.1618	1.0910	2.3651
C8	2.7038	2.2076	2.2076	1.5610	2.2076	1.5610	1.5610		3.7948	3.1618	3.1618	2.3651	3.1618	2.3651	2.3651	1.0910
H9	1.0910	2.3651	2.3651	3.1618	2.3651	3.1618	3.1618	3.7948		2.8208	2.8208	3.9893	2.8208	3.9893	3.9893	4.8858
H10	2.3651	1.0910	3.1618	2.3651	3.1618	2.3651	3.7948	3.1618	2.8208		3.9893	2.8208	3.9893	2.8208	4.8858	3.9893
H11	2.3651	3.1618	1.0910	2.3651	3.1618	3.7948	2.3651	3.1618	2.8208	3.9893		2.8208	3.9893	4.8858	2.8208	3.9893
H12	3.1618	2.3651	2.3651	1.0910	3.7948	3.1618	3.1618	2.3651	3.9893	2.8208	2.8208		4.8858	3.9893	3.9893	2.8208
H13	2.3651	3.1618	3.1618	3.7948	1.0910	2.3651	2.3651	3.1618	2.8208	3.9893	3.9893	4.8858		2.8208	2.8208	3.9893
H14	3.1618	2.3651	3.7948	3.1618	2.3651	1.0910	3.1618	2.3651	3.9893	2.8208	4.8858	3.9893	2.8208		3.9893	2.8208
H15	3.1618	3.7948	2.3651	3.1618	2.3651	3.1618	1.0910	2.3651	3.9893	4.8858	2.8208	3.9893	2.8208	3.9893		2.8208
H16	3.7948	3.1618	3.1618	2.3651	3.1618	2.3651	2.3651	1.0910	4.8858	3.9893	3.9893	2.8208	3.9893	2.8208	2.8208

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/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.104
2	C	-0.104
3	C	-0.104
4	C	-0.104
5	C	-0.104
6	C	-0.104
7	C	-0.104
8	C	-0.104
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.104
13	H	0.104
14	H	0.104
15	H	0.104
16	H	0.104

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	-45.925	0.000	0.000
y	0.000	-45.925	0.000
z	0.000	0.000	-45.925

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	9.890	0.000	0.000
y	0.000	9.890	0.000
z	0.000	0.000	9.890

<r²> (average value of r²) Å²

<r²>	164.151
(<r²>)^1/2	12.812

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HSEh1PBE/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)