CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-308.799560
Energy at 298.15K	-308.809499
HF Energy	-307.486615
Nuclear repulsion energy	367.726856

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 MP2/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	3172	3022	0.00	705.36	0.00	0.00
2	A_1g	1027	979	0.00	78.59	0.00	0.00
3	A_2u	3135	2988	0.00	0.00	0.61	0.76
4	A_2u	1016	969	0.00	0.00	0.05	0.10
5	E_g	1115	1062	0.00	0.32	0.75	0.86
5	E_g	1115	1062	0.00	0.32	0.75	0.86
6	E_g	922	879	0.00	19.17	0.75	0.86
6	E_g	922	879	0.00	19.17	0.75	0.86
7	E_u	1147	1093	0.00	0.00	0.23	0.38
7	E_u	1147	1093	0.00	0.00	0.69	0.82
8	E_u	605	577	0.00	0.00	0.12	0.21
8	E_u	605	577	0.00	0.00	0.65	0.79
9	T_1g	1148	1094	0.00	0.00	0.74	0.85
9	T_1g	1148	1094	0.00	0.00	0.75	0.86
9	T_1g	1148	1094	0.00	0.00	0.72	0.84
10	T_1u	3153	3005	93.50	0.00	0.41	0.58
10	T_1u	3153	3005	93.50	0.00	0.08	0.15
10	T_1u	3153	3005	93.50	0.00	0.72	0.84
11	T_1u	1257	1198	4.68	0.00	0.74	0.85
11	T_1u	1257	1198	4.68	0.00	0.75	0.85
11	T_1u	1257	1198	4.68	0.00	0.72	0.84
12	T_1u	870	829	10.44	0.00	0.00	0.00
12	T_1u	870	829	10.44	0.00	0.41	0.59
12	T_1u	870	829	10.44	0.00	0.00	0.00
13	T_2g	3146	2998	0.00	228.54	0.75	0.86
13	T_2g	3146	2998	0.00	228.54	0.75	0.86
13	T_2g	3146	2998	0.00	228.54	0.75	0.86
14	T_2g	1197	1141	0.00	6.11	0.75	0.86
14	T_2g	1197	1141	0.00	6.11	0.75	0.86
14	T_2g	1197	1141	0.00	6.11	0.75	0.86
15	T_2g	832	793	0.00	1.12	0.75	0.86
15	T_2g	832	793	0.00	1.12	0.75	0.86
15	T_2g	832	793	0.00	1.12	0.75	0.86
16	T_2g	652	621	0.00	0.57	0.75	0.86
16	T_2g	652	621	0.00	0.57	0.75	0.86
16	T_2g	652	621	0.00	0.57	0.75	0.86
17	T_2u	1054	1004	0.00	0.00	0.30	0.46
17	T_2u	1054	1004	0.00	0.00	0.27	0.43
17	T_2u	1054	1004	0.00	0.00	0.42	0.59
18	T_2u	835	795	0.00	0.00	0.73	0.85
18	T_2u	835	795	0.00	0.00	0.75	0.86
18	T_2u	835	795	0.00	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 29179.8 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 27805.5 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 MP2/aug-cc-pVTZ

A	B	C
0.11242	0.11242	0.11242

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

Geometric Data calculated at MP2/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		1.5670	1.5670	2.2160	1.5670	2.2160	2.2160	2.7141	1.0865	2.3668	2.3668	3.1659	2.3668	3.1659	3.1659	3.8006
C2	1.5670		2.2160	1.5670	2.2160	1.5670	2.7141	2.2160	2.3668	1.0865	3.1659	2.3668	3.1659	2.3668	3.8006	3.1659
C3	1.5670	2.2160		1.5670	2.2160	2.7141	1.5670	2.2160	2.3668	3.1659	1.0865	2.3668	3.1659	3.8006	2.3668	3.1659
C4	2.2160	1.5670	1.5670		2.7141	2.2160	2.2160	1.5670	3.1659	2.3668	2.3668	1.0865	3.8006	3.1659	3.1659	2.3668
C5	1.5670	2.2160	2.2160	2.7141		1.5670	1.5670	2.2160	2.3668	3.1659	3.1659	3.8006	1.0865	2.3668	2.3668	3.1659
C6	2.2160	1.5670	2.7141	2.2160	1.5670		2.2160	1.5670	3.1659	2.3668	3.8006	3.1659	2.3668	1.0865	3.1659	2.3668
C7	2.2160	2.7141	1.5670	2.2160	1.5670	2.2160		1.5670	3.1659	3.8006	2.3668	3.1659	2.3668	3.1659	1.0865	2.3668
C8	2.7141	2.2160	2.2160	1.5670	2.2160	1.5670	1.5670		3.8006	3.1659	3.1659	2.3668	3.1659	2.3668	2.3668	1.0865
H9	1.0865	2.3668	2.3668	3.1659	2.3668	3.1659	3.1659	3.8006		2.8216	2.8216	3.9903	2.8216	3.9903	3.9903	4.8871
H10	2.3668	1.0865	3.1659	2.3668	3.1659	2.3668	3.8006	3.1659	2.8216		3.9903	2.8216	3.9903	2.8216	4.8871	3.9903
H11	2.3668	3.1659	1.0865	2.3668	3.1659	3.8006	2.3668	3.1659	2.8216	3.9903		2.8216	3.9903	4.8871	2.8216	3.9903
H12	3.1659	2.3668	2.3668	1.0865	3.8006	3.1659	3.1659	2.3668	3.9903	2.8216	2.8216		4.8871	3.9903	3.9903	2.8216
H13	2.3668	3.1659	3.1659	3.8006	1.0865	2.3668	2.3668	3.1659	2.8216	3.9903	3.9903	4.8871		2.8216	2.8216	3.9903
H14	3.1659	2.3668	3.8006	3.1659	2.3668	1.0865	3.1659	2.3668	3.9903	2.8216	4.8871	3.9903	2.8216		3.9903	2.8216
H15	3.1659	3.8006	2.3668	3.1659	2.3668	3.1659	1.0865	2.3668	3.9903	4.8871	2.8216	3.9903	2.8216	3.9903		2.8216
H16	3.8006	3.1659	3.1659	2.3668	3.1659	2.3668	2.3668	1.0865	4.8871	3.9903	3.9903	2.8216	3.9903	2.8216	2.8216

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

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: MP2/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: MP2/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)