CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-307.946358
Energy at 298.15K	-307.956033
HF Energy	-307.269189
Nuclear repulsion energy	357.436894

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/LANL2DZ

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	3170	3053	0.00	415.29	0.00	0.00
2	A_1g	969	934	0.00	86.02	0.00	0.00
3	A_2u	3105	2990	0.00	0.00	0.74	0.85
4	A_2u	1035	996	0.00	0.00	0.00	0.00
5	E_g	1101	1061	0.00	1.06	0.75	0.86
5	E_g	1101	1061	0.00	1.06	0.75	0.86
6	E_g	910	876	0.00	30.45	0.75	0.86
6	E_g	910	876	0.00	30.45	0.75	0.86
7	E_u	1078	1038	0.00	0.00	0.67	0.81
7	E_u	1078	1038	0.00	0.00	0.12	0.22
8	E_u	599	577	0.00	0.00	0.00	0.00
8	E_u	599	577	0.00	0.00	0.00	0.00
9	T_1g	1122	1080	0.00	0.00	0.51	0.67
9	T_1g	1122	1080	0.00	0.00	0.29	0.45
9	T_1g	1122	1080	0.00	0.00	0.44	0.61
10	T_1u	3140	3024	110.63	0.00	0.45	0.62
10	T_1u	3140	3024	110.63	0.00	0.33	0.50
10	T_1u	3140	3024	110.63	0.00	0.47	0.64
11	T_1u	1243	1197	6.46	0.00	0.47	0.64
11	T_1u	1243	1197	6.46	0.00	0.37	0.54
11	T_1u	1243	1197	6.46	0.00	0.45	0.62
12	T_1u	828	797	16.02	0.00	0.52	0.68
12	T_1u	828	797	16.02	0.00	0.37	0.54
12	T_1u	828	797	16.02	0.00	0.00	0.00
13	T_2g	3124	3008	0.00	139.55	0.75	0.86
13	T_2g	3124	3008	0.00	139.55	0.75	0.86
13	T_2g	3124	3008	0.00	139.55	0.75	0.86
14	T_2g	1143	1101	0.00	7.30	0.75	0.86
14	T_2g	1143	1101	0.00	7.30	0.75	0.86
14	T_2g	1143	1101	0.00	7.30	0.75	0.86
15	T_2g	788	759	0.00	5.00	0.75	0.86
15	T_2g	788	759	0.00	5.00	0.75	0.86
15	T_2g	788	759	0.00	5.00	0.75	0.86
16	T_2g	655	631	0.00	2.84	0.75	0.86
16	T_2g	655	631	0.00	2.84	0.75	0.86
16	T_2g	655	631	0.00	2.84	0.75	0.86
17	T_2u	1025	987	0.00	0.00	0.68	0.81
17	T_2u	1025	987	0.00	0.00	0.74	0.00
17	T_2u	1025	987	0.00	0.00	0.55	0.71
18	T_2u	810	780	0.00	0.00	0.63	0.77
18	T_2u	810	780	0.00	0.00	0.00	0.00
18	T_2u	810	780	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28641.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 27584.7 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/LANL2DZ

A	B	C
0.10607	0.10607	0.10607

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.808	0.808	0.808
C2	-0.808	0.808	0.808
C3	0.808	0.808	-0.808
C4	-0.808	0.808	-0.808
C5	0.808	-0.808	0.808
C6	-0.808	-0.808	0.808
C7	0.808	-0.808	-0.808
C8	-0.808	-0.808	-0.808
H9	1.442	1.442	1.442
H10	-1.442	1.442	1.442
H11	1.442	1.442	-1.442
H12	-1.442	1.442	-1.442
H13	1.442	-1.442	1.442
H14	-1.442	-1.442	1.442
H15	1.442	-1.442	-1.442
H16	-1.442	-1.442	-1.442

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.6162	1.6162	2.2856	1.6162	2.2856	2.2856	2.7993	1.0988	2.4228	2.4228	3.2454	2.4228	3.2454	3.2454	3.8981
C2	1.6162		2.2856	1.6162	2.2856	1.6162	2.7993	2.2856	2.4228	1.0988	3.2454	2.4228	3.2454	2.4228	3.8981	3.2454
C3	1.6162	2.2856		1.6162	2.2856	2.7993	1.6162	2.2856	2.4228	3.2454	1.0988	2.4228	3.2454	3.8981	2.4228	3.2454
C4	2.2856	1.6162	1.6162		2.7993	2.2856	2.2856	1.6162	3.2454	2.4228	2.4228	1.0988	3.8981	3.2454	3.2454	2.4228
C5	1.6162	2.2856	2.2856	2.7993		1.6162	1.6162	2.2856	2.4228	3.2454	3.2454	3.8981	1.0988	2.4228	2.4228	3.2454
C6	2.2856	1.6162	2.7993	2.2856	1.6162		2.2856	1.6162	3.2454	2.4228	3.8981	3.2454	2.4228	1.0988	3.2454	2.4228
C7	2.2856	2.7993	1.6162	2.2856	1.6162	2.2856		1.6162	3.2454	3.8981	2.4228	3.2454	2.4228	3.2454	1.0988	2.4228
C8	2.7993	2.2856	2.2856	1.6162	2.2856	1.6162	1.6162		3.8981	3.2454	3.2454	2.4228	3.2454	2.4228	2.4228	1.0988
H9	1.0988	2.4228	2.4228	3.2454	2.4228	3.2454	3.2454	3.8981		2.8850	2.8850	4.0800	2.8850	4.0800	4.0800	4.9969
H10	2.4228	1.0988	3.2454	2.4228	3.2454	2.4228	3.8981	3.2454	2.8850		4.0800	2.8850	4.0800	2.8850	4.9969	4.0800
H11	2.4228	3.2454	1.0988	2.4228	3.2454	3.8981	2.4228	3.2454	2.8850	4.0800		2.8850	4.0800	4.9969	2.8850	4.0800
H12	3.2454	2.4228	2.4228	1.0988	3.8981	3.2454	3.2454	2.4228	4.0800	2.8850	2.8850		4.9969	4.0800	4.0800	2.8850
H13	2.4228	3.2454	3.2454	3.8981	1.0988	2.4228	2.4228	3.2454	2.8850	4.0800	4.0800	4.9969		2.8850	2.8850	4.0800
H14	3.2454	2.4228	3.8981	3.2454	2.4228	1.0988	3.2454	2.4228	4.0800	2.8850	4.9969	4.0800	2.8850		4.0800	2.8850
H15	3.2454	3.8981	2.4228	3.2454	2.4228	3.2454	1.0988	2.4228	4.0800	4.9969	2.8850	4.0800	2.8850	4.0800		2.8850
H16	3.8981	3.2454	3.2454	2.4228	3.2454	2.4228	2.4228	1.0988	4.9969	4.0800	4.0800	2.8850	4.0800	2.8850	2.8850

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/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)