CCCBDB calculation results Page

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

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-309.604195
Energy at 298.15K	-309.614210
HF Energy	-309.604195
Nuclear repulsion energy	367.918563

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/aug-cc-pVTZ

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	3115	3007	0.00	794.64	0.00	0.00
2	A_1g	1020	985	0.00	72.05	0.00	0.00
3	A_2u	3076	2969	0.00	0.00	0.00	0.00
4	A_2u	1034	998	0.00	0.00	0.00	0.00
5	E_g	1114	1075	0.00	0.00	0.75	0.86
5	E_g	1114	1075	0.00	0.00	0.75	0.86
6	E_g	920	888	0.00	23.20	0.75	0.86
6	E_g	920	888	0.00	23.20	0.75	0.86
7	E_u	1176	1135	0.00	0.00	0.00	0.00
7	E_u	1176	1135	0.00	0.00	0.00	0.00
8	E_u	617	596	0.00	0.00	0.00	0.00
8	E_u	617	596	0.00	0.00	0.00	0.00
9	T_1g	1162	1122	0.00	0.00	0.75	0.86
9	T_1g	1162	1122	0.00	0.00	0.75	0.86
9	T_1g	1162	1122	0.00	0.00	0.75	0.86
10	T_1u	3095	2987	151.11	0.00	0.00	0.00
10	T_1u	3095	2987	151.11	0.00	0.00	0.00
10	T_1u	3095	2987	151.11	0.00	0.00	0.00
11	T_1u	1270	1226	3.88	0.00	0.00	0.00
11	T_1u	1270	1226	3.88	0.00	0.00	0.00
11	T_1u	1270	1226	3.88	0.00	0.00	0.00
12	T_1u	871	841	8.67	0.00	0.00	0.00
12	T_1u	871	841	8.67	0.00	0.00	0.00
12	T_1u	871	841	8.67	0.00	0.00	0.00
13	T_2g	3087	2980	0.00	282.66	0.75	0.86
13	T_2g	3087	2980	0.00	282.66	0.75	0.86
13	T_2g	3087	2980	0.00	282.66	0.75	0.86
14	T_2g	1220	1178	0.00	6.24	0.75	0.86
14	T_2g	1220	1178	0.00	6.24	0.75	0.86
14	T_2g	1220	1178	0.00	6.24	0.75	0.86
15	T_2g	842	813	0.00	1.60	0.75	0.86
15	T_2g	842	813	0.00	1.60	0.75	0.86
15	T_2g	842	813	0.00	1.60	0.75	0.86
16	T_2g	665	642	0.00	0.50	0.75	0.86
16	T_2g	665	642	0.00	0.50	0.75	0.86
16	T_2g	665	642	0.00	0.50	0.75	0.86
17	T_2u	1066	1029	0.00	0.00	0.00	0.00
17	T_2u	1066	1029	0.00	0.00	0.00	0.00
17	T_2u	1066	1029	0.00	0.00	0.00	0.00
18	T_2u	841	812	0.00	0.00	0.00	0.00
18	T_2u	841	812	0.00	0.00	0.00	0.00
18	T_2u	841	812	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29129.3 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 28115.6 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 TPSSh/aug-cc-pVTZ

A	B	C
0.11256	0.11256	0.11256

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

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		1.5656	1.5656	2.2140	1.5656	2.2140	2.2140	2.7116	1.0888	2.3674	2.3674	3.1660	2.3674	3.1660	3.1660	3.8004
C2	1.5656		2.2140	1.5656	2.2140	1.5656	2.7116	2.2140	2.3674	1.0888	3.1660	2.3674	3.1660	2.3674	3.8004	3.1660
C3	1.5656	2.2140		1.5656	2.2140	2.7116	1.5656	2.2140	2.3674	3.1660	1.0888	2.3674	3.1660	3.8004	2.3674	3.1660
C4	2.2140	1.5656	1.5656		2.7116	2.2140	2.2140	1.5656	3.1660	2.3674	2.3674	1.0888	3.8004	3.1660	3.1660	2.3674
C5	1.5656	2.2140	2.2140	2.7116		1.5656	1.5656	2.2140	2.3674	3.1660	3.1660	3.8004	1.0888	2.3674	2.3674	3.1660
C6	2.2140	1.5656	2.7116	2.2140	1.5656		2.2140	1.5656	3.1660	2.3674	3.8004	3.1660	2.3674	1.0888	3.1660	2.3674
C7	2.2140	2.7116	1.5656	2.2140	1.5656	2.2140		1.5656	3.1660	3.8004	2.3674	3.1660	2.3674	3.1660	1.0888	2.3674
C8	2.7116	2.2140	2.2140	1.5656	2.2140	1.5656	1.5656		3.8004	3.1660	3.1660	2.3674	3.1660	2.3674	2.3674	1.0888
H9	1.0888	2.3674	2.3674	3.1660	2.3674	3.1660	3.1660	3.8004		2.8227	2.8227	3.9920	2.8227	3.9920	3.9920	4.8891
H10	2.3674	1.0888	3.1660	2.3674	3.1660	2.3674	3.8004	3.1660	2.8227		3.9920	2.8227	3.9920	2.8227	4.8891	3.9920
H11	2.3674	3.1660	1.0888	2.3674	3.1660	3.8004	2.3674	3.1660	2.8227	3.9920		2.8227	3.9920	4.8891	2.8227	3.9920
H12	3.1660	2.3674	2.3674	1.0888	3.8004	3.1660	3.1660	2.3674	3.9920	2.8227	2.8227		4.8891	3.9920	3.9920	2.8227
H13	2.3674	3.1660	3.1660	3.8004	1.0888	2.3674	2.3674	3.1660	2.8227	3.9920	3.9920	4.8891		2.8227	2.8227	3.9920
H14	3.1660	2.3674	3.8004	3.1660	2.3674	1.0888	3.1660	2.3674	3.9920	2.8227	4.8891	3.9920	2.8227		3.9920	2.8227
H15	3.1660	3.8004	2.3674	3.1660	2.3674	3.1660	1.0888	2.3674	3.9920	4.8891	2.8227	3.9920	2.8227	3.9920		2.8227
H16	3.8004	3.1660	3.1660	2.3674	3.1660	2.3674	2.3674	1.0888	4.8891	3.9920	3.9920	2.8227	3.9920	2.8227	2.8227

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/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.156
2	C	-0.156
3	C	-0.156
4	C	-0.156
5	C	-0.156
6	C	-0.156
7	C	-0.156
8	C	-0.156
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156
15	H	0.156
16	H	0.156

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	11.556	0.000	0.000
y	0.000	11.556	0.000
z	0.000	0.000	11.556

<r²> (average value of r²) Å²

<r²>	165.253
(<r²>)^1/2	12.855

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: TPSSh/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)