CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-308.662174
Energy at 298.15K	-308.672203
HF Energy	-307.424644
Nuclear repulsion energy	367.684304

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 MP2/6-31G(2df,p)

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	3198	3020	0.00	464.41	0.00	0.00
2	A_1g	1043	985	0.00	52.06	0.00	0.00
3	A_2u	3168	2992	0.00	0.00	0.03	0.06
4	A_2u	1027	970	0.00	0.00	0.05	0.09
5	E_g	1130	1067	0.00	0.34	0.75	0.86
5	E_g	1130	1067	0.00	0.34	0.75	0.86
6	E_g	938	886	0.00	30.98	0.75	0.86
6	E_g	938	886	0.00	30.98	0.75	0.86
7	E_u	1162	1098	0.00	0.00	0.52	0.68
7	E_u	1162	1098	0.00	0.00	0.72	0.84
8	E_u	615	581	0.00	0.00	0.68	0.81
8	E_u	615	581	0.00	0.00	0.45	0.62
9	T_1g	1152	1088	0.00	0.00	0.52	0.68
9	T_1g	1152	1088	0.00	0.00	0.50	0.67
9	T_1g	1152	1088	0.00	0.00	0.56	0.72
10	T_1u	3183	3006	75.89	0.00	0.32	0.49
10	T_1u	3183	3006	75.89	0.00	0.16	0.28
10	T_1u	3183	3006	75.89	0.00	0.61	0.76
11	T_1u	1281	1210	3.29	0.00	0.65	0.79
11	T_1u	1281	1210	3.29	0.00	0.58	0.74
11	T_1u	1281	1210	3.29	0.00	0.00	0.00
12	T_1u	887	837	7.54	0.00	0.72	0.84
12	T_1u	887	837	7.54	0.00	0.58	0.74
12	T_1u	887	837	7.54	0.00	0.63	0.00
13	T_2g	3176	3000	0.00	191.78	0.75	0.86
13	T_2g	3176	3000	0.00	191.78	0.75	0.86
13	T_2g	3176	3000	0.00	191.78	0.75	0.86
14	T_2g	1229	1160	0.00	9.99	0.75	0.86
14	T_2g	1229	1160	0.00	9.99	0.75	0.86
14	T_2g	1229	1160	0.00	9.99	0.75	0.86
15	T_2g	850	802	0.00	5.37	0.75	0.86
15	T_2g	850	802	0.00	5.37	0.75	0.86
15	T_2g	850	802	0.00	5.37	0.75	0.86
16	T_2g	666	629	0.00	0.84	0.75	0.86
16	T_2g	666	629	0.00	0.84	0.75	0.86
16	T_2g	666	629	0.00	0.84	0.75	0.86
17	T_2u	1080	1020	0.00	0.00	0.00	0.00
17	T_2u	1080	1020	0.00	0.00	0.00	0.00
17	T_2u	1080	1020	0.00	0.00	0.00	0.00
18	T_2u	856	808	0.00	0.00	0.00	0.00
18	T_2u	856	808	0.00	0.00	0.00	0.00
18	T_2u	856	808	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29600.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 27957.9 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 MP2/6-31G(2df,p)

A	B	C
0.11240	0.11240	0.11240

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

Geometric Data calculated at MP2/6-31G(2df,p)

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		1.5669	1.5669	2.2160	1.5669	2.2160	2.2160	2.7140	1.0876	2.3677	2.3677	3.1669	2.3677	3.1669	3.1669	3.8017
C2	1.5669		2.2160	1.5669	2.2160	1.5669	2.7140	2.2160	2.3677	1.0876	3.1669	2.3677	3.1669	2.3677	3.8017	3.1669
C3	1.5669	2.2160		1.5669	2.2160	2.7140	1.5669	2.2160	2.3677	3.1669	1.0876	2.3677	3.1669	3.8017	2.3677	3.1669
C4	2.2160	1.5669	1.5669		2.7140	2.2160	2.2160	1.5669	3.1669	2.3677	2.3677	1.0876	3.8017	3.1669	3.1669	2.3677
C5	1.5669	2.2160	2.2160	2.7140		1.5669	1.5669	2.2160	2.3677	3.1669	3.1669	3.8017	1.0876	2.3677	2.3677	3.1669
C6	2.2160	1.5669	2.7140	2.2160	1.5669		2.2160	1.5669	3.1669	2.3677	3.8017	3.1669	2.3677	1.0876	3.1669	2.3677
C7	2.2160	2.7140	1.5669	2.2160	1.5669	2.2160		1.5669	3.1669	3.8017	2.3677	3.1669	2.3677	3.1669	1.0876	2.3677
C8	2.7140	2.2160	2.2160	1.5669	2.2160	1.5669	1.5669		3.8017	3.1669	3.1669	2.3677	3.1669	2.3677	2.3677	1.0876
H9	1.0876	2.3677	2.3677	3.1669	2.3677	3.1669	3.1669	3.8017		2.8228	2.8228	3.9921	2.8228	3.9921	3.9921	4.8893
H10	2.3677	1.0876	3.1669	2.3677	3.1669	2.3677	3.8017	3.1669	2.8228		3.9921	2.8228	3.9921	2.8228	4.8893	3.9921
H11	2.3677	3.1669	1.0876	2.3677	3.1669	3.8017	2.3677	3.1669	2.8228	3.9921		2.8228	3.9921	4.8893	2.8228	3.9921
H12	3.1669	2.3677	2.3677	1.0876	3.8017	3.1669	3.1669	2.3677	3.9921	2.8228	2.8228		4.8893	3.9921	3.9921	2.8228
H13	2.3677	3.1669	3.1669	3.8017	1.0876	2.3677	2.3677	3.1669	2.8228	3.9921	3.9921	4.8893		2.8228	2.8228	3.9921
H14	3.1669	2.3677	3.8017	3.1669	2.3677	1.0876	3.1669	2.3677	3.9921	2.8228	4.8893	3.9921	2.8228		3.9921	2.8228
H15	3.1669	3.8017	2.3677	3.1669	2.3677	3.1669	1.0876	2.3677	3.9921	4.8893	2.8228	3.9921	2.8228	3.9921		2.8228
H16	3.8017	3.1669	3.1669	2.3677	3.1669	2.3677	2.3677	1.0876	4.8893	3.9921	3.9921	2.8228	3.9921	2.8228	2.8228

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: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₈ (cubane)