CCCBDB calculation results Page

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

Energy calculated at wB97X-D/Def2TZVPP

	hartrees
Energy at 0K	-309.482594
Energy at 298.15K	-309.492710
HF Energy	-309.482594
Nuclear repulsion energy	369.182898

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/Def2TZVPP

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	3166	3024	0.00	651.53	0.00	0.00
2	A_1g	1045	998	0.00	67.72	0.00	0.00
3	A_2u	3131	2990	0.00	0.00	0.00	0.00
4	A_2u	1052	1005	0.00	0.00	0.00	0.00
5	E_g	1144	1093	0.00	0.28	0.75	0.86
5	E_g	1144	1093	0.00	0.28	0.75	0.86
6	E_g	932	890	0.00	24.33	0.75	0.86
6	E_g	932	890	0.00	24.33	0.75	0.86
7	E_u	1194	1140	0.00	0.00	0.00	0.00
7	E_u	1194	1140	0.00	0.00	0.00	0.00
8	E_u	629	601	0.00	0.00	0.00	0.00
8	E_u	629	601	0.00	0.00	0.00	0.00
9	T_1g	1177	1124	0.00	0.00	0.00	0.00
9	T_1g	1177	1124	0.00	0.00	0.00	0.00
9	T_1g	1177	1124	0.00	0.00	0.00	0.00
10	T_1u	3148	3007	110.13	0.00	0.00	0.00
10	T_1u	3148	3007	110.13	0.00	0.00	0.00
10	T_1u	3148	3007	110.13	0.00	0.00	0.00
11	T_1u	1289	1231	5.14	0.00	0.00	0.00
11	T_1u	1289	1231	5.14	0.00	0.00	0.00
11	T_1u	1289	1231	5.14	0.00	0.00	0.00
12	T_1u	888	848	10.74	0.00	0.00	0.00
12	T_1u	888	848	10.74	0.00	0.00	0.00
12	T_1u	888	848	10.74	0.00	0.00	0.00
13	T_2g	3140	3000	0.00	227.19	0.75	0.86
13	T_2g	3140	3000	0.00	227.19	0.75	0.86
13	T_2g	3140	3000	0.00	227.19	0.75	0.86
14	T_2g	1247	1191	0.00	6.36	0.75	0.86
14	T_2g	1247	1191	0.00	6.36	0.75	0.86
14	T_2g	1247	1191	0.00	6.36	0.75	0.86
15	T_2g	861	822	0.00	3.51	0.75	0.86
15	T_2g	861	822	0.00	3.51	0.75	0.86
15	T_2g	861	822	0.00	3.51	0.75	0.86
16	T_2g	680	649	0.00	1.12	0.75	0.86
16	T_2g	680	649	0.00	1.12	0.75	0.86
16	T_2g	680	649	0.00	1.12	0.75	0.86
17	T_2u	1101	1051	0.00	0.00	0.00	0.00
17	T_2u	1101	1051	0.00	0.00	0.00	0.00
17	T_2u	1101	1051	0.00	0.00	0.00	0.00
18	T_2u	858	819	0.00	0.00	0.00	0.00
18	T_2u	858	819	0.00	0.00	0.00	0.00
18	T_2u	858	819	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29677.3 cm^-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 28347.8 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/Def2TZVPP

A	B	C
0.11334	0.11334	0.11334

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

Geometric Data calculated at wB97X-D/Def2TZVPP

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	1.407	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		1.5601	1.5601	2.2063	1.5601	2.2063	2.2063	2.7021	1.0857	2.3597	2.3597	3.1556	2.3597	3.1556	3.1556	3.7878
C2	1.5601		2.2063	1.5601	2.2063	1.5601	2.7021	2.2063	2.3597	1.0857	3.1556	2.3597	3.1556	2.3597	3.7878	3.1556
C3	1.5601	2.2063		1.5601	2.2063	2.7021	1.5601	2.2063	2.3597	3.1556	1.0857	2.3597	3.1556	3.7878	2.3597	3.1556
C4	2.2063	1.5601	1.5601		2.7021	2.2063	2.2063	1.5601	3.1556	2.3597	2.3597	1.0857	3.7878	3.1556	3.1556	2.3597
C5	1.5601	2.2063	2.2063	2.7021		1.5601	1.5601	2.2063	2.3597	3.1556	3.1556	3.7878	1.0857	2.3597	2.3597	3.1556
C6	2.2063	1.5601	2.7021	2.2063	1.5601		2.2063	1.5601	3.1556	2.3597	3.7878	3.1556	2.3597	1.0857	3.1556	2.3597
C7	2.2063	2.7021	1.5601	2.2063	1.5601	2.2063		1.5601	3.1556	3.7878	2.3597	3.1556	2.3597	3.1556	1.0857	2.3597
C8	2.7021	2.2063	2.2063	1.5601	2.2063	1.5601	1.5601		3.7878	3.1556	3.1556	2.3597	3.1556	2.3597	2.3597	1.0857
H9	1.0857	2.3597	2.3597	3.1556	2.3597	3.1556	3.1556	3.7878		2.8137	2.8137	3.9791	2.8137	3.9791	3.9791	4.8734
H10	2.3597	1.0857	3.1556	2.3597	3.1556	2.3597	3.7878	3.1556	2.8137		3.9791	2.8137	3.9791	2.8137	4.8734	3.9791
H11	2.3597	3.1556	1.0857	2.3597	3.1556	3.7878	2.3597	3.1556	2.8137	3.9791		2.8137	3.9791	4.8734	2.8137	3.9791
H12	3.1556	2.3597	2.3597	1.0857	3.7878	3.1556	3.1556	2.3597	3.9791	2.8137	2.8137		4.8734	3.9791	3.9791	2.8137
H13	2.3597	3.1556	3.1556	3.7878	1.0857	2.3597	2.3597	3.1556	2.8137	3.9791	3.9791	4.8734		2.8137	2.8137	3.9791
H14	3.1556	2.3597	3.7878	3.1556	2.3597	1.0857	3.1556	2.3597	3.9791	2.8137	4.8734	3.9791	2.8137		3.9791	2.8137
H15	3.1556	3.7878	2.3597	3.1556	2.3597	3.1556	1.0857	2.3597	3.9791	4.8734	2.8137	3.9791	2.8137	3.9791		2.8137
H16	3.7878	3.1556	3.1556	2.3597	3.1556	2.3597	2.3597	1.0857	4.8734	3.9791	3.9791	2.8137	3.9791	2.8137	2.8137

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/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.109
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.109
7	C	-0.109
8	C	-0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.109
15	H	0.109
16	H	0.109

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	-46.379	0.000	0.000
y	0.000	-46.379	0.000
z	0.000	0.000	-46.379

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	10.877	0.000	0.000
y	0.000	10.877	0.000
z	0.000	0.000	10.877

<r²> (average value of r²) Å²

<r²>	164.085
(<r²>)^1/2	12.810

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: wB97X-D/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cubane)