CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/daug-cc-pVTZ

	hartrees
Energy at 0K	-309.229296
Energy at 298.15K	-309.239345
HF Energy	-309.229296
Nuclear repulsion energy	369.371625

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/daug-cc-pVTZ

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	3143	3143	0.00	755.12	0.00	0.00
2	A_1g	1043	1043	0.00	69.84	0.00	0.00
3	A_2u	3107	3107	0.00	0.00	0.00	0.00
4	A_2u	1045	1045	0.00	0.00	0.00	0.00
5	E_g	1132	1132	0.00	0.16	0.75	0.86
5	E_g	1132	1132	0.00	0.16	0.75	0.86
6	E_g	928	928	0.00	21.19	0.75	0.86
6	E_g	928	928	0.00	21.19	0.75	0.86
7	E_u	1182	1182	0.00	0.00	0.00	0.00
7	E_u	1182	1182	0.00	0.00	0.00	0.00
8	E_u	621	621	0.00	0.00	0.00	0.00
8	E_u	621	621	0.00	0.00	0.00	0.00
9	T_1g	1167	1167	0.00	0.00	0.75	0.86
9	T_1g	1167	1167	0.00	0.00	0.75	0.86
9	T_1g	1167	1167	0.00	0.00	0.75	0.86
10	T_1u	3124	3124	123.13	0.00	0.00	0.00
10	T_1u	3124	3124	123.13	0.00	0.00	0.00
10	T_1u	3124	3124	123.13	0.00	0.00	0.00
11	T_1u	1279	1279	5.80	0.00	0.00	0.00
11	T_1u	1279	1279	5.80	0.00	0.00	0.00
11	T_1u	1279	1279	5.80	0.00	0.00	0.00
12	T_1u	884	884	10.61	0.00	0.00	0.00
12	T_1u	884	884	10.61	0.00	0.00	0.00
12	T_1u	884	884	10.61	0.00	0.00	0.00
13	T_2g	3116	3116	0.00	256.91	0.75	0.86
13	T_2g	3116	3116	0.00	256.90	0.75	0.86
13	T_2g	3116	3116	0.00	256.91	0.75	0.86
14	T_2g	1232	1232	0.00	5.81	0.75	0.86
14	T_2g	1232	1232	0.00	5.81	0.75	0.86
14	T_2g	1232	1232	0.00	5.81	0.75	0.86
15	T_2g	855	855	0.00	1.66	0.75	0.86
15	T_2g	855	855	0.00	1.66	0.75	0.86
15	T_2g	855	855	0.00	1.66	0.75	0.86
16	T_2g	675	675	0.00	0.39	0.75	0.86
16	T_2g	675	675	0.00	0.39	0.75	0.86
16	T_2g	675	675	0.00	0.39	0.75	0.86
17	T_2u	1084	1084	0.00	0.00	0.00	0.00
17	T_2u	1084	1084	0.00	0.00	0.00	0.00
17	T_2u	1084	1084	0.00	0.00	0.00	0.00
18	T_2u	851	851	0.00	0.00	0.00	0.00
18	T_2u	851	851	0.00	0.00	0.00	0.00
18	T_2u	851	851	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29432.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29432.5 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/daug-cc-pVTZ

A	B	C
0.11347	0.11347	0.11347

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

Geometric Data calculated at HSEh1PBE/daug-cc-pVTZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	0.779	0.779
C2	-0.779	0.779	0.779
C3	0.779	0.779	-0.779
C4	-0.779	0.779	-0.779
C5	0.779	-0.779	0.779
C6	-0.779	-0.779	0.779
C7	0.779	-0.779	-0.779
C8	-0.779	-0.779	-0.779
H9	1.407	1.407	1.407
H10	-1.407	1.407	1.407
H11	1.407	1.407	-1.407
H12	-1.407	1.407	-1.407
H13	1.407	-1.407	1.407
H14	-1.407	-1.407	1.407
H15	1.407	-1.407	-1.407
H16	-1.407	-1.407	-1.407

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5587	1.5587	2.2044	1.5587	2.2044	2.2044	2.6998	1.0877	2.3601	2.3601	3.1556	2.3601	3.1556	3.1556	3.7874
C2	1.5587		2.2044	1.5587	2.2044	1.5587	2.6998	2.2044	2.3601	1.0877	3.1556	2.3601	3.1556	2.3601	3.7874	3.1556
C3	1.5587	2.2044		1.5587	2.2044	2.6998	1.5587	2.2044	2.3601	3.1556	1.0877	2.3601	3.1556	3.7874	2.3601	3.1556
C4	2.2044	1.5587	1.5587		2.6998	2.2044	2.2044	1.5587	3.1556	2.3601	2.3601	1.0877	3.7874	3.1556	3.1556	2.3601
C5	1.5587	2.2044	2.2044	2.6998		1.5587	1.5587	2.2044	2.3601	3.1556	3.1556	3.7874	1.0877	2.3601	2.3601	3.1556
C6	2.2044	1.5587	2.6998	2.2044	1.5587		2.2044	1.5587	3.1556	2.3601	3.7874	3.1556	2.3601	1.0877	3.1556	2.3601
C7	2.2044	2.6998	1.5587	2.2044	1.5587	2.2044		1.5587	3.1556	3.7874	2.3601	3.1556	2.3601	3.1556	1.0877	2.3601
C8	2.6998	2.2044	2.2044	1.5587	2.2044	1.5587	1.5587		3.7874	3.1556	3.1556	2.3601	3.1556	2.3601	2.3601	1.0877
H9	1.0877	2.3601	2.3601	3.1556	2.3601	3.1556	3.1556	3.7874		2.8146	2.8146	3.9805	2.8146	3.9805	3.9805	4.8751
H10	2.3601	1.0877	3.1556	2.3601	3.1556	2.3601	3.7874	3.1556	2.8146		3.9805	2.8146	3.9805	2.8146	4.8751	3.9805
H11	2.3601	3.1556	1.0877	2.3601	3.1556	3.7874	2.3601	3.1556	2.8146	3.9805		2.8146	3.9805	4.8751	2.8146	3.9805
H12	3.1556	2.3601	2.3601	1.0877	3.7874	3.1556	3.1556	2.3601	3.9805	2.8146	2.8146		4.8751	3.9805	3.9805	2.8146
H13	2.3601	3.1556	3.1556	3.7874	1.0877	2.3601	2.3601	3.1556	2.8146	3.9805	3.9805	4.8751		2.8146	2.8146	3.9805
H14	3.1556	2.3601	3.7874	3.1556	2.3601	1.0877	3.1556	2.3601	3.9805	2.8146	4.8751	3.9805	2.8146		3.9805	2.8146
H15	3.1556	3.7874	2.3601	3.1556	2.3601	3.1556	1.0877	2.3601	3.9805	4.8751	2.8146	3.9805	2.8146	3.9805		2.8146
H16	3.7874	3.1556	3.1556	2.3601	3.1556	2.3601	2.3601	1.0877	4.8751	3.9805	3.9805	2.8146	3.9805	2.8146	2.8146

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/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.554
2	C	-0.554
3	C	-0.554
4	C	-0.554
5	C	-0.554
6	C	-0.554
7	C	-0.554
8	C	-0.554
9	H	0.554
10	H	0.554
11	H	0.554
12	H	0.554
13	H	0.554
14	H	0.554
15	H	0.554
16	H	0.554

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	-46.655	0.000	0.000
y	0.000	-46.655	0.000
z	0.000	0.000	-46.655

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	11.334	0.000	0.000
y	0.000	11.334	0.000
z	0.000	0.000	11.334

<r²> (average value of r²) Å²

<r²>	164.140
(<r²>)^1/2	12.812

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)