CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-307.708265
Energy at 298.15K	-307.718508
HF Energy	-307.708265
Nuclear repulsion energy	364.229364

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/3-21G*

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	3236	3067	0.00	376.36	0.00	0.00
2	A_1g	1027	974	0.00	59.61	0.00	0.00
3	A_2u	3195	3028	0.00	0.00	0.00	0.00
4	A_2u	1107	1049	0.00	0.00	0.00	0.00
5	E_g	1147	1087	0.00	0.29	0.75	0.86
5	E_g	1147	1087	0.00	0.29	0.75	0.86
6	E_g	950	900	0.00	32.45	0.75	0.86
6	E_g	950	900	0.00	32.45	0.75	0.86
7	E_u	1255	1189	0.00	0.00	0.00	0.00
7	E_u	1255	1189	0.00	0.00	0.00	0.00
8	E_u	657	623	0.00	0.00	0.00	0.00
8	E_u	657	623	0.00	0.00	0.00	0.00
9	T_1g	1212	1149	0.00	0.00	0.00	0.00
9	T_1g	1212	1149	0.00	0.00	0.00	0.00
9	T_1g	1212	1149	0.00	0.00	0.00	0.00
10	T_1u	3214	3046	68.23	0.00	0.00	0.00
10	T_1u	3214	3046	68.23	0.00	0.00	0.00
10	T_1u	3214	3046	68.23	0.00	0.00	0.00
11	T_1u	1279	1212	12.74	0.00	0.00	0.00
11	T_1u	1279	1212	12.74	0.00	0.00	0.00
11	T_1u	1279	1212	12.74	0.00	0.00	0.00
12	T_1u	893	846	14.64	0.00	0.00	0.00
12	T_1u	893	846	14.64	0.00	0.00	0.00
12	T_1u	893	846	14.64	0.00	0.00	0.00
13	T_2g	3204	3037	0.00	178.38	0.75	0.86
13	T_2g	3204	3037	0.00	178.38	0.75	0.86
13	T_2g	3204	3037	0.00	178.38	0.75	0.86
14	T_2g	1253	1187	0.00	10.38	0.75	0.86
14	T_2g	1253	1187	0.00	10.38	0.75	0.86
14	T_2g	1253	1187	0.00	10.38	0.75	0.86
15	T_2g	867	822	0.00	10.03	0.75	0.86
15	T_2g	867	822	0.00	10.03	0.75	0.86
15	T_2g	867	822	0.00	10.03	0.75	0.86
16	T_2g	726	688	0.00	1.37	0.75	0.86
16	T_2g	726	688	0.00	1.37	0.75	0.86
16	T_2g	726	688	0.00	1.37	0.75	0.86
17	T_2u	1113	1055	0.00	0.00	0.00	0.00
17	T_2u	1113	1055	0.00	0.00	0.00	0.00
17	T_2u	1113	1055	0.00	0.00	0.00	0.00
18	T_2u	874	829	0.00	0.00	0.00	0.00
18	T_2u	874	829	0.00	0.00	0.00	0.00
18	T_2u	874	829	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30243.1 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 28664.4 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/3-21G*

A	B	C
0.11019	0.11019	0.11019

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.792	0.792
C2	-0.792	0.792	0.792
C3	0.792	0.792	-0.792
C4	-0.792	0.792	-0.792
C5	0.792	-0.792	0.792
C6	-0.792	-0.792	0.792
C7	0.792	-0.792	-0.792
C8	-0.792	-0.792	-0.792
H9	1.418	1.418	1.418
H10	-1.418	1.418	1.418
H11	1.418	1.418	-1.418
H12	-1.418	1.418	-1.418
H13	1.418	-1.418	1.418
H14	-1.418	-1.418	1.418
H15	1.418	-1.418	-1.418
H16	-1.418	-1.418	-1.418

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5847	1.5847	2.2411	1.5847	2.2411	2.2411	2.7447	1.0845	2.3815	2.3815	3.1886	2.3815	3.1886	3.1886	3.8292
C2	1.5847		2.2411	1.5847	2.2411	1.5847	2.7447	2.2411	2.3815	1.0845	3.1886	2.3815	3.1886	2.3815	3.8292	3.1886
C3	1.5847	2.2411		1.5847	2.2411	2.7447	1.5847	2.2411	2.3815	3.1886	1.0845	2.3815	3.1886	3.8292	2.3815	3.1886
C4	2.2411	1.5847	1.5847		2.7447	2.2411	2.2411	1.5847	3.1886	2.3815	2.3815	1.0845	3.8292	3.1886	3.1886	2.3815
C5	1.5847	2.2411	2.2411	2.7447		1.5847	1.5847	2.2411	2.3815	3.1886	3.1886	3.8292	1.0845	2.3815	2.3815	3.1886
C6	2.2411	1.5847	2.7447	2.2411	1.5847		2.2411	1.5847	3.1886	2.3815	3.8292	3.1886	2.3815	1.0845	3.1886	2.3815
C7	2.2411	2.7447	1.5847	2.2411	1.5847	2.2411		1.5847	3.1886	3.8292	2.3815	3.1886	2.3815	3.1886	1.0845	2.3815
C8	2.7447	2.2411	2.2411	1.5847	2.2411	1.5847	1.5847		3.8292	3.1886	3.1886	2.3815	3.1886	2.3815	2.3815	1.0845
H9	1.0845	2.3815	2.3815	3.1886	2.3815	3.1886	3.1886	3.8292		2.8369	2.8369	4.0120	2.8369	4.0120	4.0120	4.9137
H10	2.3815	1.0845	3.1886	2.3815	3.1886	2.3815	3.8292	3.1886	2.8369		4.0120	2.8369	4.0120	2.8369	4.9137	4.0120
H11	2.3815	3.1886	1.0845	2.3815	3.1886	3.8292	2.3815	3.1886	2.8369	4.0120		2.8369	4.0120	4.9137	2.8369	4.0120
H12	3.1886	2.3815	2.3815	1.0845	3.8292	3.1886	3.1886	2.3815	4.0120	2.8369	2.8369		4.9137	4.0120	4.0120	2.8369
H13	2.3815	3.1886	3.1886	3.8292	1.0845	2.3815	2.3815	3.1886	2.8369	4.0120	4.0120	4.9137		2.8369	2.8369	4.0120
H14	3.1886	2.3815	3.8292	3.1886	2.3815	1.0845	3.1886	2.3815	4.0120	2.8369	4.9137	4.0120	2.8369		4.0120	2.8369
H15	3.1886	3.8292	2.3815	3.1886	2.3815	3.1886	1.0845	2.3815	4.0120	4.9137	2.8369	4.0120	2.8369	4.0120		2.8369
H16	3.8292	3.1886	3.1886	2.3815	3.1886	2.3815	2.3815	1.0845	4.9137	4.0120	4.0120	2.8369	4.0120	2.8369	2.8369

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/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.178
3	C	-0.178
4	C	-0.178
5	C	-0.178
6	C	-0.178
7	C	-0.178
8	C	-0.178
9	H	0.178
10	H	0.178
11	H	0.178
12	H	0.178
13	H	0.178
14	H	0.178
15	H	0.178
16	H	0.178

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	-46.143	0.000	0.000
y	0.000	-46.143	0.000
z	0.000	0.000	-46.143

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	9.258	0.000	0.000
y	0.000	9.258	0.000
z	0.000	0.000	9.258

<r²> (average value of r²) Å²

<r²>	167.513
(<r²>)^1/2	12.943

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: wB97X-D/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)