CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVQZ

	hartrees
Energy at 0K	-309.622839
Energy at 298.15K	-309.632850
HF Energy	-309.622839
Nuclear repulsion energy	368.055946

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-pVQZ

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	3116	3116	0.00	756.95	0.00	0.00
2	A_1g	1021	1021	0.00	67.48	0.00	0.00
3	A_2u	3077	3077	0.00	0.00	0.00	0.00
4	A_2u	1036	1036	0.00	0.00	0.00	0.00
5	E_g	1115	1115	0.00	0.00	0.75	0.86
5	E_g	1115	1115	0.00	0.00	0.75	0.86
6	E_g	921	921	0.00	25.35	0.75	0.86
6	E_g	921	921	0.00	25.35	0.75	0.86
7	E_u	1181	1181	0.00	0.00	0.00	0.00
7	E_u	1181	1181	0.00	0.00	0.00	0.00
8	E_u	618	618	0.00	0.00	0.00	0.00
8	E_u	618	618	0.00	0.00	0.00	0.00
9	T_1g	1165	1165	0.00	0.00	0.75	0.86
9	T_1g	1165	1165	0.00	0.00	0.75	0.86
9	T_1g	1165	1165	0.00	0.00	0.75	0.86
10	T_1u	3096	3096	151.51	0.00	0.00	0.00
10	T_1u	3096	3096	151.51	0.00	0.00	0.00
10	T_1u	3096	3096	151.51	0.00	0.00	0.00
11	T_1u	1272	1272	3.65	0.00	0.00	0.00
11	T_1u	1272	1272	3.65	0.00	0.00	0.00
11	T_1u	1272	1272	3.65	0.00	0.00	0.00
12	T_1u	872	872	8.58	0.00	0.00	0.00
12	T_1u	872	872	8.58	0.00	0.00	0.00
12	T_1u	872	872	8.58	0.00	0.00	0.00
13	T_2g	3088	3088	0.00	280.63	0.75	0.86
13	T_2g	3088	3088	0.00	280.63	0.75	0.86
13	T_2g	3088	3088	0.00	280.63	0.75	0.86
14	T_2g	1223	1223	0.00	7.03	0.75	0.86
14	T_2g	1223	1223	0.00	7.03	0.75	0.86
14	T_2g	1223	1223	0.00	7.03	0.75	0.86
15	T_2g	844	844	0.00	2.45	0.75	0.86
15	T_2g	844	844	0.00	2.45	0.75	0.86
15	T_2g	844	844	0.00	2.45	0.75	0.86
16	T_2g	667	667	0.00	0.61	0.75	0.86
16	T_2g	667	667	0.00	0.61	0.75	0.86
16	T_2g	667	667	0.00	0.61	0.75	0.86
17	T_2u	1067	1067	0.00	0.00	0.00	0.00
17	T_2u	1067	1067	0.00	0.00	0.00	0.00
17	T_2u	1067	1067	0.00	0.00	0.00	0.00
18	T_2u	842	842	0.00	0.00	0.00	0.00
18	T_2u	842	842	0.00	0.00	0.00	0.00
18	T_2u	842	842	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29164.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29164.1 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-pVQZ

A	B	C
0.11264	0.11264	0.11264

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

Geometric Data calculated at TPSSh/cc-pVQZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	0.783	0.783
C2	-0.783	0.783	0.783
C3	0.783	0.783	-0.783
C4	-0.783	0.783	-0.783
C5	0.783	-0.783	0.783
C6	-0.783	-0.783	0.783
C7	0.783	-0.783	-0.783
C8	-0.783	-0.783	-0.783
H9	1.411	1.411	1.411
H10	-1.411	1.411	1.411
H11	1.411	1.411	-1.411
H12	-1.411	1.411	-1.411
H13	1.411	-1.411	1.411
H14	-1.411	-1.411	1.411
H15	1.411	-1.411	-1.411
H16	-1.411	-1.411	-1.411

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5651	1.5651	2.2133	1.5651	2.2133	2.2133	2.7108	1.0880	2.3663	2.3663	3.1646	2.3663	3.1646	3.1646	3.7987
C2	1.5651		2.2133	1.5651	2.2133	1.5651	2.7108	2.2133	2.3663	1.0880	3.1646	2.3663	3.1646	2.3663	3.7987	3.1646
C3	1.5651	2.2133		1.5651	2.2133	2.7108	1.5651	2.2133	2.3663	3.1646	1.0880	2.3663	3.1646	3.7987	2.3663	3.1646
C4	2.2133	1.5651	1.5651		2.7108	2.2133	2.2133	1.5651	3.1646	2.3663	2.3663	1.0880	3.7987	3.1646	3.1646	2.3663
C5	1.5651	2.2133	2.2133	2.7108		1.5651	1.5651	2.2133	2.3663	3.1646	3.1646	3.7987	1.0880	2.3663	2.3663	3.1646
C6	2.2133	1.5651	2.7108	2.2133	1.5651		2.2133	1.5651	3.1646	2.3663	3.7987	3.1646	2.3663	1.0880	3.1646	2.3663
C7	2.2133	2.7108	1.5651	2.2133	1.5651	2.2133		1.5651	3.1646	3.7987	2.3663	3.1646	2.3663	3.1646	1.0880	2.3663
C8	2.7108	2.2133	2.2133	1.5651	2.2133	1.5651	1.5651		3.7987	3.1646	3.1646	2.3663	3.1646	2.3663	2.3663	1.0880
H9	1.0880	2.3663	2.3663	3.1646	2.3663	3.1646	3.1646	3.7987		2.8213	2.8213	3.9899	2.8213	3.9899	3.9899	4.8867
H10	2.3663	1.0880	3.1646	2.3663	3.1646	2.3663	3.7987	3.1646	2.8213		3.9899	2.8213	3.9899	2.8213	4.8867	3.9899
H11	2.3663	3.1646	1.0880	2.3663	3.1646	3.7987	2.3663	3.1646	2.8213	3.9899		2.8213	3.9899	4.8867	2.8213	3.9899
H12	3.1646	2.3663	2.3663	1.0880	3.7987	3.1646	3.1646	2.3663	3.9899	2.8213	2.8213		4.8867	3.9899	3.9899	2.8213
H13	2.3663	3.1646	3.1646	3.7987	1.0880	2.3663	2.3663	3.1646	2.8213	3.9899	3.9899	4.8867		2.8213	2.8213	3.9899
H14	3.1646	2.3663	3.7987	3.1646	2.3663	1.0880	3.1646	2.3663	3.9899	2.8213	4.8867	3.9899	2.8213		3.9899	2.8213
H15	3.1646	3.7987	2.3663	3.1646	2.3663	3.1646	1.0880	2.3663	3.9899	4.8867	2.8213	3.9899	2.8213	3.9899		2.8213
H16	3.7987	3.1646	3.1646	2.3663	3.1646	2.3663	2.3663	1.0880	4.8867	3.9899	3.9899	2.8213	3.9899	2.8213	2.8213

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-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.323
2	C	-0.323
3	C	-0.323
4	C	-0.323
5	C	-0.323
6	C	-0.323
7	C	-0.323
8	C	-0.323
9	H	0.323
10	H	0.323
11	H	0.323
12	H	0.323
13	H	0.323
14	H	0.323
15	H	0.323
16	H	0.323

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	11.343	0.000	0.000
y	0.000	11.343	0.000
z	0.000	0.000	11.343

<r²> (average value of r²) Å²

<r²>	165.103
(<r²>)^1/2	12.849

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: TPSSh/cc-pVQZ

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-pVQZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)