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	-309.043191
Energy at 298.15K	-309.053303
HF Energy	-309.043191
Nuclear repulsion energy	365.705642

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	3213	3074	0.00	477.15	0.00	0.00
2	A_1g	1037	992	0.00	64.28	0.00	0.00
3	A_2u	3168	3031	0.00	0.00	0.00	0.00
4	A_2u	1033	989	0.00	0.00	0.00	0.00
5	E_g	1137	1088	0.00	0.48	0.75	0.86
5	E_g	1137	1088	0.00	0.48	0.75	0.86
6	E_g	951	910	0.00	36.04	0.75	0.86
6	E_g	951	910	0.00	36.04	0.75	0.86
7	E_u	1216	1164	0.00	0.00	0.00	0.00
7	E_u	1216	1164	0.00	0.00	0.00	0.00
8	E_u	625	598	0.00	0.00	0.00	0.00
8	E_u	625	598	0.00	0.00	0.00	0.00
9	T_1g	1191	1139	0.00	0.00	0.00	0.00
9	T_1g	1191	1139	0.00	0.00	0.00	0.00
9	T_1g	1191	1139	0.00	0.00	0.00	0.00
10	T_1u	3189	3050	108.44	0.00	0.00	0.00
10	T_1u	3189	3050	108.44	0.00	0.00	0.00
10	T_1u	3189	3050	108.44	0.00	0.00	0.00
11	T_1u	1284	1229	9.10	0.00	0.00	0.00
11	T_1u	1284	1229	9.10	0.00	0.00	0.00
11	T_1u	1284	1229	9.10	0.00	0.00	0.00
12	T_1u	886	847	13.16	0.00	0.00	0.00
12	T_1u	886	847	13.16	0.00	0.00	0.00
12	T_1u	886	847	13.16	0.00	0.00	0.00
13	T_2g	3178	3040	0.00	212.23	0.75	0.86
13	T_2g	3178	3040	0.00	212.23	0.75	0.86
13	T_2g	3178	3040	0.00	212.23	0.75	0.86
14	T_2g	1241	1187	0.00	11.08	0.75	0.86
14	T_2g	1241	1187	0.00	11.08	0.75	0.86
14	T_2g	1241	1187	0.00	11.08	0.75	0.86
15	T_2g	855	818	0.00	8.49	0.75	0.86
15	T_2g	855	818	0.00	8.49	0.75	0.86
15	T_2g	855	818	0.00	8.49	0.75	0.86
16	T_2g	691	661	0.00	1.54	0.75	0.86
16	T_2g	691	661	0.00	1.54	0.75	0.86
16	T_2g	691	661	0.00	1.54	0.75	0.86
17	T_2u	1093	1046	0.00	0.00	0.00	0.00
17	T_2u	1093	1046	0.00	0.00	0.00	0.00
17	T_2u	1093	1046	0.00	0.00	0.00	0.00
18	T_2u	870	832	0.00	0.00	0.00	0.00
18	T_2u	870	832	0.00	0.00	0.00	0.00
18	T_2u	870	832	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29872.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 28575.5 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
0.11115	0.11115	0.11115

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	0.788	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	1.417	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		1.5765	1.5765	2.2296	1.5765	2.2296	2.2296	2.7306	1.0883	2.3772	2.3772	3.1808	2.3772	3.1808	3.1808	3.8189
C2	1.5765		2.2296	1.5765	2.2296	1.5765	2.7306	2.2296	2.3772	1.0883	3.1808	2.3772	3.1808	2.3772	3.8189	3.1808
C3	1.5765	2.2296		1.5765	2.2296	2.7306	1.5765	2.2296	2.3772	3.1808	1.0883	2.3772	3.1808	3.8189	2.3772	3.1808
C4	2.2296	1.5765	1.5765		2.7306	2.2296	2.2296	1.5765	3.1808	2.3772	2.3772	1.0883	3.8189	3.1808	3.1808	2.3772
C5	1.5765	2.2296	2.2296	2.7306		1.5765	1.5765	2.2296	2.3772	3.1808	3.1808	3.8189	1.0883	2.3772	2.3772	3.1808
C6	2.2296	1.5765	2.7306	2.2296	1.5765		2.2296	1.5765	3.1808	2.3772	3.8189	3.1808	2.3772	1.0883	3.1808	2.3772
C7	2.2296	2.7306	1.5765	2.2296	1.5765	2.2296		1.5765	3.1808	3.8189	2.3772	3.1808	2.3772	3.1808	1.0883	2.3772
C8	2.7306	2.2296	2.2296	1.5765	2.2296	1.5765	1.5765		3.8189	3.1808	3.1808	2.3772	3.1808	2.3772	2.3772	1.0883
H9	1.0883	2.3772	2.3772	3.1808	2.3772	3.1808	3.1808	3.8189		2.8332	2.8332	4.0067	2.8332	4.0067	4.0067	4.9072
H10	2.3772	1.0883	3.1808	2.3772	3.1808	2.3772	3.8189	3.1808	2.8332		4.0067	2.8332	4.0067	2.8332	4.9072	4.0067
H11	2.3772	3.1808	1.0883	2.3772	3.1808	3.8189	2.3772	3.1808	2.8332	4.0067		2.8332	4.0067	4.9072	2.8332	4.0067
H12	3.1808	2.3772	2.3772	1.0883	3.8189	3.1808	3.1808	2.3772	4.0067	2.8332	2.8332		4.9072	4.0067	4.0067	2.8332
H13	2.3772	3.1808	3.1808	3.8189	1.0883	2.3772	2.3772	3.1808	2.8332	4.0067	4.0067	4.9072		2.8332	2.8332	4.0067
H14	3.1808	2.3772	3.8189	3.1808	2.3772	1.0883	3.1808	2.3772	4.0067	2.8332	4.9072	4.0067	2.8332		4.0067	2.8332
H15	3.1808	3.8189	2.3772	3.1808	2.3772	3.1808	1.0883	2.3772	4.0067	4.9072	2.8332	4.0067	2.8332	4.0067		2.8332
H16	3.8189	3.1808	3.1808	2.3772	3.1808	2.3772	2.3772	1.0883	4.9072	4.0067	4.0067	2.8332	4.0067	2.8332	2.8332

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	-0.154
2	C	-0.154
3	C	-0.154
4	C	-0.154
5	C	-0.154
6	C	-0.154
7	C	-0.154
8	C	-0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154
13	H	0.154
14	H	0.154
15	H	0.154
16	H	0.154

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	-46.127	0.000	0.000
y	0.000	-46.127	0.000
z	0.000	0.000	-46.127

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	9.664	0.000	0.000
y	0.000	9.664	0.000
z	0.000	0.000	9.664

<r²> (average value of r²) Å²

<r²>	166.447
(<r²>)^1/2	12.901

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)