CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-309.219975
Energy at 298.15K	-309.230047
HF Energy	-309.219975
Nuclear repulsion energy	368.971251

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/TZVP

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	3153	3027	0.00	673.28	0.00	0.00
2	A_1g	1041	1000	0.00	62.28	0.00	0.00
3	A_2u	3116	2992	0.00	0.00	0.00	0.00
4	A_2u	1028	987	0.00	0.00	0.00	0.00
5	E_g	1136	1091	0.00	0.17	0.75	0.86
5	E_g	1136	1091	0.00	0.17	0.75	0.86
6	E_g	932	895	0.00	28.36	0.75	0.86
6	E_g	932	895	0.00	28.36	0.75	0.86
7	E_u	1185	1137	0.00	0.00	0.00	0.00
7	E_u	1185	1137	0.00	0.00	0.00	0.00
8	E_u	619	594	0.00	0.00	0.00	0.00
8	E_u	619	594	0.00	0.00	0.00	0.00
9	T_1g	1168	1121	0.00	0.00	0.00	0.00
9	T_1g	1168	1121	0.00	0.00	0.00	0.00
9	T_1g	1168	1121	0.00	0.00	0.00	0.00
10	T_1u	3135	3009	120.19	0.00	0.00	0.00
10	T_1u	3135	3009	120.19	0.00	0.00	0.00
10	T_1u	3135	3009	120.19	0.00	0.00	0.00
11	T_1u	1282	1231	7.40	0.00	0.00	0.00
11	T_1u	1282	1231	7.40	0.00	0.00	0.00
11	T_1u	1282	1231	7.40	0.00	0.00	0.00
12	T_1u	882	847	12.34	0.00	0.00	0.00
12	T_1u	882	847	12.34	0.00	0.00	0.00
12	T_1u	882	847	12.34	0.00	0.00	0.00
13	T_2g	3127	3002	0.00	244.15	0.75	0.86
13	T_2g	3127	3002	0.00	244.15	0.75	0.86
13	T_2g	3127	3002	0.00	244.15	0.75	0.86
14	T_2g	1235	1186	0.00	6.12	0.75	0.86
14	T_2g	1235	1186	0.00	6.12	0.75	0.86
14	T_2g	1235	1186	0.00	6.12	0.75	0.86
15	T_2g	854	820	0.00	4.65	0.75	0.86
15	T_2g	854	820	0.00	4.65	0.75	0.86
15	T_2g	854	820	0.00	4.65	0.75	0.86
16	T_2g	669	642	0.00	1.69	0.75	0.86
16	T_2g	669	642	0.00	1.69	0.75	0.86
16	T_2g	669	642	0.00	1.69	0.75	0.86
17	T_2u	1088	1045	0.00	0.00	0.00	0.00
17	T_2u	1088	1045	0.00	0.00	0.00	0.00
17	T_2u	1088	1045	0.00	0.00	0.00	0.00
18	T_2u	855	821	0.00	0.00	0.00	0.00
18	T_2u	855	821	0.00	0.00	0.00	0.00
18	T_2u	855	821	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29480.8 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 28304.5 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/TZVP

A	B	C
0.11323	0.11323	0.11323

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	0.780	0.780
C2	-0.780	0.780	0.780
C3	0.780	0.780	-0.780
C4	-0.780	0.780	-0.780
C5	0.780	-0.780	0.780
C6	-0.780	-0.780	0.780
C7	0.780	-0.780	-0.780
C8	-0.780	-0.780	-0.780
H9	1.409	1.409	1.409
H10	-1.409	1.409	1.409
H11	1.409	1.409	-1.409
H12	-1.409	1.409	-1.409
H13	1.409	-1.409	1.409
H14	-1.409	-1.409	1.409
H15	1.409	-1.409	-1.409
H16	-1.409	-1.409	-1.409

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5605	1.5605	2.2069	1.5605	2.2069	2.2069	2.7028	1.0885	2.3625	2.3625	3.1588	2.3625	3.1588	3.1588	3.7914
C2	1.5605		2.2069	1.5605	2.2069	1.5605	2.7028	2.2069	2.3625	1.0885	3.1588	2.3625	3.1588	2.3625	3.7914	3.1588
C3	1.5605	2.2069		1.5605	2.2069	2.7028	1.5605	2.2069	2.3625	3.1588	1.0885	2.3625	3.1588	3.7914	2.3625	3.1588
C4	2.2069	1.5605	1.5605		2.7028	2.2069	2.2069	1.5605	3.1588	2.3625	2.3625	1.0885	3.7914	3.1588	3.1588	2.3625
C5	1.5605	2.2069	2.2069	2.7028		1.5605	1.5605	2.2069	2.3625	3.1588	3.1588	3.7914	1.0885	2.3625	2.3625	3.1588
C6	2.2069	1.5605	2.7028	2.2069	1.5605		2.2069	1.5605	3.1588	2.3625	3.7914	3.1588	2.3625	1.0885	3.1588	2.3625
C7	2.2069	2.7028	1.5605	2.2069	1.5605	2.2069		1.5605	3.1588	3.7914	2.3625	3.1588	2.3625	3.1588	1.0885	2.3625
C8	2.7028	2.2069	2.2069	1.5605	2.2069	1.5605	1.5605		3.7914	3.1588	3.1588	2.3625	3.1588	2.3625	2.3625	1.0885
H9	1.0885	2.3625	2.3625	3.1588	2.3625	3.1588	3.1588	3.7914		2.8174	2.8174	3.9844	2.8174	3.9844	3.9844	4.8799
H10	2.3625	1.0885	3.1588	2.3625	3.1588	2.3625	3.7914	3.1588	2.8174		3.9844	2.8174	3.9844	2.8174	4.8799	3.9844
H11	2.3625	3.1588	1.0885	2.3625	3.1588	3.7914	2.3625	3.1588	2.8174	3.9844		2.8174	3.9844	4.8799	2.8174	3.9844
H12	3.1588	2.3625	2.3625	1.0885	3.7914	3.1588	3.1588	2.3625	3.9844	2.8174	2.8174		4.8799	3.9844	3.9844	2.8174
H13	2.3625	3.1588	3.1588	3.7914	1.0885	2.3625	2.3625	3.1588	2.8174	3.9844	3.9844	4.8799		2.8174	2.8174	3.9844
H14	3.1588	2.3625	3.7914	3.1588	2.3625	1.0885	3.1588	2.3625	3.9844	2.8174	4.8799	3.9844	2.8174		3.9844	2.8174
H15	3.1588	3.7914	2.3625	3.1588	2.3625	3.1588	1.0885	2.3625	3.9844	4.8799	2.8174	3.9844	2.8174	3.9844		2.8174
H16	3.7914	3.1588	3.1588	2.3625	3.1588	2.3625	2.3625	1.0885	4.8799	3.9844	3.9844	2.8174	3.9844	2.8174	2.8174

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/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	-0.152
3	C	-0.152
4	C	-0.152
5	C	-0.152
6	C	-0.152
7	C	-0.152
8	C	-0.152
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152
13	H	0.152
14	H	0.152
15	H	0.152
16	H	0.152

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	-46.617	0.000	0.000
y	0.000	-46.617	0.000
z	0.000	0.000	-46.617

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	10.751	0.000	0.000
y	0.000	10.751	0.000
z	0.000	0.000	10.751

<r²> (average value of r²) Å²

<r²>	164.407
(<r²>)^1/2	12.822

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HSEh1PBE/TZVP

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for C₈H₈ (cubane)