CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-309.535498
Energy at 298.15K	-309.545492
HF Energy	-309.535498
Nuclear repulsion energy	366.795335

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 TPSSh/cc-pVDZ

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	3120	3034	0.00	672.62	0.00	0.00
2	A_1g	1026	998	0.00	57.38	0.00	0.00
3	A_2u	3079	2994	0.00	0.00	0.00	0.00
4	A_2u	1026	997	0.00	0.00	0.00	0.00
5	E_g	1119	1088	0.00	0.18	0.75	0.86
5	E_g	1119	1088	0.00	0.18	0.75	0.86
6	E_g	916	891	0.00	36.05	0.75	0.86
6	E_g	916	891	0.00	36.05	0.75	0.86
7	E_u	1170	1138	0.00	0.00	0.00	0.00
7	E_u	1170	1138	0.00	0.00	0.00	0.00
8	E_u	618	601	0.00	0.00	0.00	0.00
8	E_u	618	601	0.00	0.00	0.00	0.00
9	T_1g	1152	1120	0.00	0.00	0.00	0.00
9	T_1g	1152	1120	0.00	0.00	0.00	0.00
9	T_1g	1152	1120	0.00	0.00	0.00	0.00
10	T_1u	3099	3014	153.49	0.00	0.00	0.00
10	T_1u	3099	3014	153.49	0.00	0.00	0.00
10	T_1u	3099	3014	153.49	0.00	0.00	0.00
11	T_1u	1268	1233	2.40	0.00	0.00	0.00
11	T_1u	1268	1233	2.40	0.00	0.00	0.00
11	T_1u	1268	1233	2.40	0.00	0.00	0.00
12	T_1u	872	848	7.35	0.00	0.00	0.00
12	T_1u	872	848	7.35	0.00	0.00	0.00
12	T_1u	872	848	7.35	0.00	0.00	0.00
13	T_2g	3091	3006	0.00	291.97	0.75	0.86
13	T_2g	3091	3006	0.00	291.97	0.75	0.86
13	T_2g	3091	3006	0.00	291.97	0.75	0.86
14	T_2g	1228	1194	0.00	10.29	0.75	0.86
14	T_2g	1228	1194	0.00	10.29	0.75	0.86
14	T_2g	1228	1194	0.00	10.29	0.75	0.86
15	T_2g	842	819	0.00	6.77	0.75	0.86
15	T_2g	842	819	0.00	6.77	0.75	0.86
15	T_2g	842	819	0.00	6.77	0.75	0.86
16	T_2g	665	646	0.00	0.65	0.75	0.86
16	T_2g	665	646	0.00	0.65	0.75	0.86
16	T_2g	665	646	0.00	0.65	0.75	0.86
17	T_2u	1076	1047	0.00	0.00	0.00	0.00
17	T_2u	1076	1047	0.00	0.00	0.00	0.00
17	T_2u	1076	1047	0.00	0.00	0.00	0.00
18	T_2u	837	814	0.00	0.00	0.00	0.00
18	T_2u	837	814	0.00	0.00	0.00	0.00
18	T_2u	837	814	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29143.5 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 28339.1 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 TPSSh/cc-pVDZ

A	B	C
0.11192	0.11192	0.11192

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.785	0.785
C2	-0.785	0.785	0.785
C3	0.785	0.785	-0.785
C4	-0.785	0.785	-0.785
C5	0.785	-0.785	0.785
C6	-0.785	-0.785	0.785
C7	0.785	-0.785	-0.785
C8	-0.785	-0.785	-0.785
H9	1.419	1.419	1.419
H10	-1.419	1.419	1.419
H11	1.419	1.419	-1.419
H12	-1.419	1.419	-1.419
H13	1.419	-1.419	1.419
H14	-1.419	-1.419	1.419
H15	1.419	-1.419	-1.419
H16	-1.419	-1.419	-1.419

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5690	1.5690	2.2189	1.5690	2.2189	2.2189	2.7176	1.0984	2.3788	2.3788	3.1797	2.3788	3.1797	3.1797	3.8161
C2	1.5690		2.2189	1.5690	2.2189	1.5690	2.7176	2.2189	2.3788	1.0984	3.1797	2.3788	3.1797	2.3788	3.8161	3.1797
C3	1.5690	2.2189		1.5690	2.2189	2.7176	1.5690	2.2189	2.3788	3.1797	1.0984	2.3788	3.1797	3.8161	2.3788	3.1797
C4	2.2189	1.5690	1.5690		2.7176	2.2189	2.2189	1.5690	3.1797	2.3788	2.3788	1.0984	3.8161	3.1797	3.1797	2.3788
C5	1.5690	2.2189	2.2189	2.7176		1.5690	1.5690	2.2189	2.3788	3.1797	3.1797	3.8161	1.0984	2.3788	2.3788	3.1797
C6	2.2189	1.5690	2.7176	2.2189	1.5690		2.2189	1.5690	3.1797	2.3788	3.8161	3.1797	2.3788	1.0984	3.1797	2.3788
C7	2.2189	2.7176	1.5690	2.2189	1.5690	2.2189		1.5690	3.1797	3.8161	2.3788	3.1797	2.3788	3.1797	1.0984	2.3788
C8	2.7176	2.2189	2.2189	1.5690	2.2189	1.5690	1.5690		3.8161	3.1797	3.1797	2.3788	3.1797	2.3788	2.3788	1.0984
H9	1.0984	2.3788	2.3788	3.1797	2.3788	3.1797	3.1797	3.8161		2.8374	2.8374	4.0127	2.8374	4.0127	4.0127	4.9145
H10	2.3788	1.0984	3.1797	2.3788	3.1797	2.3788	3.8161	3.1797	2.8374		4.0127	2.8374	4.0127	2.8374	4.9145	4.0127
H11	2.3788	3.1797	1.0984	2.3788	3.1797	3.8161	2.3788	3.1797	2.8374	4.0127		2.8374	4.0127	4.9145	2.8374	4.0127
H12	3.1797	2.3788	2.3788	1.0984	3.8161	3.1797	3.1797	2.3788	4.0127	2.8374	2.8374		4.9145	4.0127	4.0127	2.8374
H13	2.3788	3.1797	3.1797	3.8161	1.0984	2.3788	2.3788	3.1797	2.8374	4.0127	4.0127	4.9145		2.8374	2.8374	4.0127
H14	3.1797	2.3788	3.8161	3.1797	2.3788	1.0984	3.1797	2.3788	4.0127	2.8374	4.9145	4.0127	2.8374		4.0127	2.8374
H15	3.1797	3.8161	2.3788	3.1797	2.3788	3.1797	1.0984	2.3788	4.0127	4.9145	2.8374	4.0127	2.8374	4.0127		2.8374
H16	3.8161	3.1797	3.1797	2.3788	3.1797	2.3788	2.3788	1.0984	4.9145	4.0127	4.0127	2.8374	4.0127	2.8374	2.8374

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 TPSSh/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.037
2	C	0.037
3	C	0.037
4	C	0.037
5	C	0.037
6	C	0.037
7	C	0.037
8	C	0.037
9	H	-0.037
10	H	-0.037
11	H	-0.037
12	H	-0.037
13	H	-0.037
14	H	-0.037
15	H	-0.037
16	H	-0.037

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.613	0.000	0.000
y	0.000	10.613	0.000
z	0.000	0.000	10.613

<r²> (average value of r²) Å²

<r²>	166.104
(<r²>)^1/2	12.888

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: TPSSh/cc-pVDZ

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: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)