CCCBDB calculation results Page

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

Energy calculated at TPSSh/Def2TZVPP

	hartrees
Energy at 0K	-309.610314
Energy at 298.15K	-309.620312
HF Energy	-309.610314
Nuclear repulsion energy	367.980482

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/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	3119	3119	0.00	729.28	0.00	0.00
2	A_1g	1021	1021	0.00	67.16	0.00	0.00
3	A_2u	3080	3080	0.00	0.00	0.00	0.00
4	A_2u	1036	1036	0.00	0.00	0.00	0.00
5	E_g	1116	1116	0.00	0.00	0.75	0.86
5	E_g	1116	1116	0.00	0.00	0.75	0.86
6	E_g	921	921	0.00	26.76	0.75	0.86
6	E_g	921	921	0.00	26.76	0.75	0.86
7	E_u	1178	1178	0.00	0.00	0.00	0.00
7	E_u	1178	1178	0.00	0.00	0.00	0.00
8	E_u	619	619	0.00	0.00	0.00	0.00
8	E_u	619	619	0.00	0.00	0.00	0.00
9	T_1g	1163	1163	0.00	0.00	0.00	0.00
9	T_1g	1163	1163	0.00	0.00	0.00	0.00
9	T_1g	1163	1163	0.00	0.00	0.00	0.00
10	T_1u	3099	3099	150.52	0.00	0.00	0.00
10	T_1u	3099	3099	150.52	0.00	0.00	0.00
10	T_1u	3099	3099	150.52	0.00	0.00	0.00
11	T_1u	1271	1271	3.59	0.00	0.00	0.00
11	T_1u	1271	1271	3.59	0.00	0.00	0.00
11	T_1u	1271	1271	3.59	0.00	0.00	0.00
12	T_1u	872	872	8.68	0.00	0.00	0.00
12	T_1u	872	872	8.68	0.00	0.00	0.00
12	T_1u	872	872	8.68	0.00	0.00	0.00
13	T_2g	3091	3091	0.00	269.35	0.75	0.86
13	T_2g	3091	3091	0.00	269.35	0.75	0.86
13	T_2g	3091	3091	0.00	269.35	0.75	0.86
14	T_2g	1223	1223	0.00	6.92	0.75	0.86
14	T_2g	1223	1223	0.00	6.92	0.75	0.86
14	T_2g	1223	1223	0.00	6.92	0.75	0.86
15	T_2g	844	844	0.00	3.33	0.75	0.86
15	T_2g	844	844	0.00	3.33	0.75	0.86
15	T_2g	844	844	0.00	3.33	0.75	0.86
16	T_2g	667	667	0.00	1.01	0.75	0.86
16	T_2g	667	667	0.00	1.01	0.75	0.86
16	T_2g	667	667	0.00	1.01	0.75	0.86
17	T_2u	1068	1068	0.00	0.00	0.00	0.00
17	T_2u	1068	1068	0.00	0.00	0.00	0.00
17	T_2u	1068	1068	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) 29172.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29172.8 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 TPSSh/Def2TZVPP

A	B	C
0.11260	0.11260	0.11260

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

Geometric Data calculated at TPSSh/Def2TZVPP

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		1.5653	1.5653	2.2136	1.5653	2.2136	2.2136	2.7111	1.0887	2.3671	2.3671	3.1656	2.3671	3.1656	3.1656	3.7998
C2	1.5653		2.2136	1.5653	2.2136	1.5653	2.7111	2.2136	2.3671	1.0887	3.1656	2.3671	3.1656	2.3671	3.7998	3.1656
C3	1.5653	2.2136		1.5653	2.2136	2.7111	1.5653	2.2136	2.3671	3.1656	1.0887	2.3671	3.1656	3.7998	2.3671	3.1656
C4	2.2136	1.5653	1.5653		2.7111	2.2136	2.2136	1.5653	3.1656	2.3671	2.3671	1.0887	3.7998	3.1656	3.1656	2.3671
C5	1.5653	2.2136	2.2136	2.7111		1.5653	1.5653	2.2136	2.3671	3.1656	3.1656	3.7998	1.0887	2.3671	2.3671	3.1656
C6	2.2136	1.5653	2.7111	2.2136	1.5653		2.2136	1.5653	3.1656	2.3671	3.7998	3.1656	2.3671	1.0887	3.1656	2.3671
C7	2.2136	2.7111	1.5653	2.2136	1.5653	2.2136		1.5653	3.1656	3.7998	2.3671	3.1656	2.3671	3.1656	1.0887	2.3671
C8	2.7111	2.2136	2.2136	1.5653	2.2136	1.5653	1.5653		3.7998	3.1656	3.1656	2.3671	3.1656	2.3671	2.3671	1.0887
H9	1.0887	2.3671	2.3671	3.1656	2.3671	3.1656	3.1656	3.7998		2.8224	2.8224	3.9915	2.8224	3.9915	3.9915	4.8885
H10	2.3671	1.0887	3.1656	2.3671	3.1656	2.3671	3.7998	3.1656	2.8224		3.9915	2.8224	3.9915	2.8224	4.8885	3.9915
H11	2.3671	3.1656	1.0887	2.3671	3.1656	3.7998	2.3671	3.1656	2.8224	3.9915		2.8224	3.9915	4.8885	2.8224	3.9915
H12	3.1656	2.3671	2.3671	1.0887	3.7998	3.1656	3.1656	2.3671	3.9915	2.8224	2.8224		4.8885	3.9915	3.9915	2.8224
H13	2.3671	3.1656	3.1656	3.7998	1.0887	2.3671	2.3671	3.1656	2.8224	3.9915	3.9915	4.8885		2.8224	2.8224	3.9915
H14	3.1656	2.3671	3.7998	3.1656	2.3671	1.0887	3.1656	2.3671	3.9915	2.8224	4.8885	3.9915	2.8224		3.9915	2.8224
H15	3.1656	3.7998	2.3671	3.1656	2.3671	3.1656	1.0887	2.3671	3.9915	4.8885	2.8224	3.9915	2.8224	3.9915		2.8224
H16	3.7998	3.1656	3.1656	2.3671	3.1656	2.3671	2.3671	1.0887	4.8885	3.9915	3.9915	2.8224	3.9915	2.8224	2.8224

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/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.063
2	C	-0.063
3	C	-0.063
4	C	-0.063
5	C	-0.063
6	C	-0.063
7	C	-0.063
8	C	-0.063
9	H	0.063
10	H	0.063
11	H	0.063
12	H	0.063
13	H	0.063
14	H	0.063
15	H	0.063
16	H	0.063

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	11.219	0.000	0.000
y	0.000	11.219	0.000
z	0.000	0.000	11.219

<r²> (average value of r²) Å²

<r²>	165.160
(<r²>)^1/2	12.851

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: TPSSh/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: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cubane)