CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-309.446329
Energy at 298.15K	-309.456452
HF Energy	-309.446329
Nuclear repulsion energy	368.474393

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 wB97X-D/6-311G**

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	3156	3019	0.00	588.80	0.00	0.00
2	A_1g	1044	999	0.00	57.72	0.00	0.00
3	A_2u	3121	2985	0.00	0.00	0.00	0.00
4	A_2u	1043	998	0.00	0.00	0.00	0.00
5	E_g	1144	1094	0.00	0.07	0.75	0.86
5	E_g	1144	1094	0.00	0.07	0.75	0.86
6	E_g	932	891	0.00	28.70	0.75	0.86
6	E_g	932	891	0.00	28.70	0.75	0.86
7	E_u	1186	1135	0.00	0.00	0.00	0.00
7	E_u	1186	1135	0.00	0.00	0.00	0.00
8	E_u	627	599	0.00	0.00	0.00	0.00
8	E_u	627	599	0.00	0.00	0.00	0.00
9	T_1g	1172	1121	0.00	0.00	0.00	0.00
9	T_1g	1172	1121	0.00	0.00	0.00	0.00
9	T_1g	1172	1121	0.00	0.00	0.00	0.00
10	T_1u	3138	3002	122.07	0.00	0.00	0.00
10	T_1u	3138	3002	122.07	0.00	0.00	0.00
10	T_1u	3138	3002	122.07	0.00	0.00	0.00
11	T_1u	1287	1231	6.39	0.00	0.00	0.00
11	T_1u	1287	1231	6.39	0.00	0.00	0.00
11	T_1u	1287	1231	6.39	0.00	0.00	0.00
12	T_1u	888	849	11.14	0.00	0.00	0.00
12	T_1u	888	849	11.14	0.00	0.00	0.00
12	T_1u	888	849	11.14	0.00	0.00	0.00
13	T_2g	3131	2995	0.00	243.36	0.75	0.86
13	T_2g	3131	2995	0.00	243.36	0.75	0.86
13	T_2g	3131	2995	0.00	243.36	0.75	0.86
14	T_2g	1247	1192	0.00	7.07	0.75	0.86
14	T_2g	1247	1192	0.00	7.07	0.75	0.86
14	T_2g	1247	1192	0.00	7.07	0.75	0.86
15	T_2g	860	822	0.00	5.90	0.75	0.86
15	T_2g	860	822	0.00	5.90	0.75	0.86
15	T_2g	860	822	0.00	5.90	0.75	0.86
16	T_2g	680	650	0.00	1.36	0.75	0.86
16	T_2g	680	650	0.00	1.36	0.75	0.86
16	T_2g	680	650	0.00	1.36	0.75	0.86
17	T_2u	1102	1054	0.00	0.00	0.00	0.00
17	T_2u	1102	1054	0.00	0.00	0.00	0.00
17	T_2u	1102	1054	0.00	0.00	0.00	0.00
18	T_2u	858	820	0.00	0.00	0.00	0.00
18	T_2u	858	820	0.00	0.00	0.00	0.00
18	T_2u	858	820	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29611.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 28323.6 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 wB97X-D/6-311G**

A	B	C
0.11291	0.11291	0.11291

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

Geometric Data calculated at wB97X-D/6-311G**

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		1.5630	1.5630	2.2104	1.5630	2.2104	2.2104	2.7071	1.0882	2.3645	2.3645	3.1619	2.3645	3.1619	3.1619	3.7953
C2	1.5630		2.2104	1.5630	2.2104	1.5630	2.7071	2.2104	2.3645	1.0882	3.1619	2.3645	3.1619	2.3645	3.7953	3.1619
C3	1.5630	2.2104		1.5630	2.2104	2.7071	1.5630	2.2104	2.3645	3.1619	1.0882	2.3645	3.1619	3.7953	2.3645	3.1619
C4	2.2104	1.5630	1.5630		2.7071	2.2104	2.2104	1.5630	3.1619	2.3645	2.3645	1.0882	3.7953	3.1619	3.1619	2.3645
C5	1.5630	2.2104	2.2104	2.7071		1.5630	1.5630	2.2104	2.3645	3.1619	3.1619	3.7953	1.0882	2.3645	2.3645	3.1619
C6	2.2104	1.5630	2.7071	2.2104	1.5630		2.2104	1.5630	3.1619	2.3645	3.7953	3.1619	2.3645	1.0882	3.1619	2.3645
C7	2.2104	2.7071	1.5630	2.2104	1.5630	2.2104		1.5630	3.1619	3.7953	2.3645	3.1619	2.3645	3.1619	1.0882	2.3645
C8	2.7071	2.2104	2.2104	1.5630	2.2104	1.5630	1.5630		3.7953	3.1619	3.1619	2.3645	3.1619	2.3645	2.3645	1.0882
H9	1.0882	2.3645	2.3645	3.1619	2.3645	3.1619	3.1619	3.7953		2.8195	2.8195	3.9874	2.8195	3.9874	3.9874	4.8836
H10	2.3645	1.0882	3.1619	2.3645	3.1619	2.3645	3.7953	3.1619	2.8195		3.9874	2.8195	3.9874	2.8195	4.8836	3.9874
H11	2.3645	3.1619	1.0882	2.3645	3.1619	3.7953	2.3645	3.1619	2.8195	3.9874		2.8195	3.9874	4.8836	2.8195	3.9874
H12	3.1619	2.3645	2.3645	1.0882	3.7953	3.1619	3.1619	2.3645	3.9874	2.8195	2.8195		4.8836	3.9874	3.9874	2.8195
H13	2.3645	3.1619	3.1619	3.7953	1.0882	2.3645	2.3645	3.1619	2.8195	3.9874	3.9874	4.8836		2.8195	2.8195	3.9874
H14	3.1619	2.3645	3.7953	3.1619	2.3645	1.0882	3.1619	2.3645	3.9874	2.8195	4.8836	3.9874	2.8195		3.9874	2.8195
H15	3.1619	3.7953	2.3645	3.1619	2.3645	3.1619	1.0882	2.3645	3.9874	4.8836	2.8195	3.9874	2.8195	3.9874		2.8195
H16	3.7953	3.1619	3.1619	2.3645	3.1619	2.3645	2.3645	1.0882	4.8836	3.9874	3.9874	2.8195	3.9874	2.8195	2.8195

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 wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.094
2	C	-0.094
3	C	-0.094
4	C	-0.094
5	C	-0.094
6	C	-0.094
7	C	-0.094
8	C	-0.094
9	H	0.094
10	H	0.094
11	H	0.094
12	H	0.094
13	H	0.094
14	H	0.094
15	H	0.094
16	H	0.094

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	-46.421	0.000	0.000
y	0.000	-46.421	0.000
z	0.000	0.000	-46.421

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	10.390	0.000	0.000
y	0.000	10.390	0.000
z	0.000	0.000	10.390

<r²> (average value of r²) Å²

<r²>	164.635
(<r²>)^1/2	12.831

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)