CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-308.586378
Energy at 298.15K	-308.595817
HF Energy	-307.476360
Nuclear repulsion energy	367.822913

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/TZVP

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	3185	3019	0.00	620.46	0.00	0.00
2	A_1g	1032	978	0.00	66.72	0.00	0.00
3	A_2u	3148	2984	0.00	0.00	0.47	0.64
4	A_2u	910	863	0.00	0.00	0.68	0.81
5	E_g	1125	1066	0.00	0.16	0.75	0.86
5	E_g	1125	1066	0.00	0.16	0.75	0.86
6	E_g	926	878	0.00	27.03	0.75	0.86
6	E_g	926	878	0.00	27.03	0.75	0.86
7	E_u	1124	1066	0.00	0.00	0.51	0.68
7	E_u	1124	1066	0.00	0.00	0.74	0.85
8	E_u	566	536	0.00	0.00	0.64	0.78
8	E_u	566	536	0.00	0.00	0.65	0.79
9	T_1g	1108	1050	0.00	0.00	0.67	0.80
9	T_1g	1108	1050	0.00	0.00	0.75	0.86
9	T_1g	1108	1050	0.00	0.00	0.71	0.83
10	T_1u	3168	3003	106.85	0.00	0.18	0.31
10	T_1u	3168	3003	106.85	0.00	0.75	0.86
10	T_1u	3168	3003	106.85	0.00	0.75	0.86
11	T_1u	1277	1211	5.30	0.00	0.75	0.86
11	T_1u	1277	1211	5.30	0.00	0.49	0.66
11	T_1u	1277	1211	5.30	0.00	0.70	0.82
12	T_1u	867	822	10.98	0.00	0.75	0.86
12	T_1u	867	822	10.98	0.00	0.48	0.65
12	T_1u	867	822	10.98	0.00	0.74	0.85
13	T_2g	3159	2995	0.00	218.66	0.75	0.86
13	T_2g	3159	2995	0.00	218.66	0.75	0.86
13	T_2g	3159	2995	0.00	218.66	0.75	0.86
14	T_2g	1127	1069	0.00	7.99	0.75	0.86
14	T_2g	1127	1069	0.00	7.99	0.75	0.86
14	T_2g	1127	1069	0.00	7.99	0.75	0.86
15	T_2g	808	766	0.00	2.33	0.75	0.86
15	T_2g	808	766	0.00	2.33	0.75	0.86
15	T_2g	808	766	0.00	2.33	0.75	0.86
16	T_2g	467	443	0.00	1.96	0.75	0.86
16	T_2g	467	443	0.00	1.96	0.75	0.86
16	T_2g	467	443	0.00	1.96	0.75	0.86
17	T_2u	1054	999	0.00	0.00	0.74	0.85
17	T_2u	1054	999	0.00	0.00	0.56	0.72
17	T_2u	1054	999	0.00	0.00	0.72	0.84
18	T_2u	841	797	0.00	0.00	0.18	0.31
18	T_2u	841	797	0.00	0.00	0.66	0.80
18	T_2u	841	797	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28694.1 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 27199.1 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 MP2/TZVP

A	B	C
0.11249	0.11249	0.11249

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

Geometric Data calculated at MP2/TZVP

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		1.5663	1.5663	2.2151	1.5663	2.2151	2.2151	2.7129	1.0876	2.3671	2.3671	3.1659	2.3671	3.1659	3.1659	3.8004
C2	1.5663		2.2151	1.5663	2.2151	1.5663	2.7129	2.2151	2.3671	1.0876	3.1659	2.3671	3.1659	2.3671	3.8004	3.1659
C3	1.5663	2.2151		1.5663	2.2151	2.7129	1.5663	2.2151	2.3671	3.1659	1.0876	2.3671	3.1659	3.8004	2.3671	3.1659
C4	2.2151	1.5663	1.5663		2.7129	2.2151	2.2151	1.5663	3.1659	2.3671	2.3671	1.0876	3.8004	3.1659	3.1659	2.3671
C5	1.5663	2.2151	2.2151	2.7129		1.5663	1.5663	2.2151	2.3671	3.1659	3.1659	3.8004	1.0876	2.3671	2.3671	3.1659
C6	2.2151	1.5663	2.7129	2.2151	1.5663		2.2151	1.5663	3.1659	2.3671	3.8004	3.1659	2.3671	1.0876	3.1659	2.3671
C7	2.2151	2.7129	1.5663	2.2151	1.5663	2.2151		1.5663	3.1659	3.8004	2.3671	3.1659	2.3671	3.1659	1.0876	2.3671
C8	2.7129	2.2151	2.2151	1.5663	2.2151	1.5663	1.5663		3.8004	3.1659	3.1659	2.3671	3.1659	2.3671	2.3671	1.0876
H9	1.0876	2.3671	2.3671	3.1659	2.3671	3.1659	3.1659	3.8004		2.8221	2.8221	3.9910	2.8221	3.9910	3.9910	4.8880
H10	2.3671	1.0876	3.1659	2.3671	3.1659	2.3671	3.8004	3.1659	2.8221		3.9910	2.8221	3.9910	2.8221	4.8880	3.9910
H11	2.3671	3.1659	1.0876	2.3671	3.1659	3.8004	2.3671	3.1659	2.8221	3.9910		2.8221	3.9910	4.8880	2.8221	3.9910
H12	3.1659	2.3671	2.3671	1.0876	3.8004	3.1659	3.1659	2.3671	3.9910	2.8221	2.8221		4.8880	3.9910	3.9910	2.8221
H13	2.3671	3.1659	3.1659	3.8004	1.0876	2.3671	2.3671	3.1659	2.8221	3.9910	3.9910	4.8880		2.8221	2.8221	3.9910
H14	3.1659	2.3671	3.8004	3.1659	2.3671	1.0876	3.1659	2.3671	3.9910	2.8221	4.8880	3.9910	2.8221		3.9910	2.8221
H15	3.1659	3.8004	2.3671	3.1659	2.3671	3.1659	1.0876	2.3671	3.9910	4.8880	2.8221	3.9910	2.8221	3.9910		2.8221
H16	3.8004	3.1659	3.1659	2.3671	3.1659	2.3671	2.3671	1.0876	4.8880	3.9910	3.9910	2.8221	3.9910	2.8221	2.8221

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/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₈H₈ (cubane)