CCCBDB calculation results Page

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

Energy calculated at MP2/daug-cc-pVDZ

	hartrees
Energy at 0K	-308.534254
Energy at 298.15K	-308.544029
HF Energy	-307.423336
Nuclear repulsion energy	364.651183

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/daug-cc-pVDZ

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	818	818	0.00	0.00	0.74	0.85
2	?_a	818	818	0.00	0.00	0.74	0.85
3	?_a	818	818	0.00	0.00	0.75	0.86
4	?_a	812	812	0.00	1.26	0.75	0.86
5	?_a	812	812	0.00	1.26	0.75	0.86
5	?_a	812	812	0.00	1.26	0.75	0.86
6	?_b	1103	1103	0.00	0.37	0.75	0.86
6	?_b	1103	1103	0.00	0.37	0.75	0.86
7	?_b	1099	1099	0.00	0.00	0.75	0.85
7	?_b	1099	1099	0.00	0.00	0.75	0.86
8	?_b	1099	1099	0.00	0.00	0.75	0.85
8	A_1g	3166	3166	0.00	725.45	0.00	0.00
9	A_1g	1018	1018	0.00	83.98	0.00	0.00
9	A_2u	3127	3127	0.00	0.00	0.68	0.81
9	A_2u	979	979	0.00	0.00	0.55	0.71
10	E_g	912	912	0.00	20.38	0.75	0.86
10	E_g	912	912	0.00	20.38	0.75	0.86
10	E_u	1124	1124	0.00	0.00	0.60	0.75
11	E_u	1124	1124	0.00	0.00	0.74	0.85
11	E_u	576	576	0.00	0.00	0.72	0.84
11	E_u	576	576	0.00	0.00	0.75	0.86
12	T_1u	3147	3147	108.18	0.00	0.62	0.77
12	T_1u	3147	3147	108.18	0.00	0.69	0.82
12	T_1u	3147	3147	108.18	0.00	0.50	0.66
13	T_1u	1243	1243	3.61	0.00	0.56	0.72
13	T_1u	1243	1243	3.61	0.00	0.72	0.84
13	T_1u	1243	1243	3.61	0.00	0.70	0.82
14	T_1u	856	856	10.23	0.00	0.47	0.64
14	T_1u	856	856	10.23	0.00	0.72	0.84
14	T_1u	856	856	10.23	0.00	0.72	0.84
15	T_2g	3133	3133	0.00	239.96	0.75	0.86
15	T_2g	3133	3133	0.00	239.96	0.75	0.86
15	T_2g	3133	3133	0.00	239.96	0.75	0.86
16	T_2g	1170	1170	0.00	6.89	0.75	0.86
16	T_2g	1170	1170	0.00	6.89	0.75	0.86
16	T_2g	1170	1170	0.00	6.89	0.75	0.86
17	T_2g	626	626	0.00	0.35	0.75	0.86
17	T_2g	626	626	0.00	0.35	0.75	0.86
17	T_2g	626	626	0.00	0.35	0.75	0.86
18	T_2u	1045	1045	0.00	0.00	0.06	0.12
18	T_2u	1045	1045	0.00	0.00	0.01	0.01
18	T_2u	1045	1045	0.00	0.00	0.21	0.35

Unscaled Zero Point Vibrational Energy (zpe) 28782.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28782.5 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/daug-cc-pVDZ

A	B	C
0.11056	0.11056	0.11056

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

Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.790	0.790
C2	-0.790	0.790	0.790
C3	0.790	0.790	-0.790
C4	-0.790	0.790	-0.790
C5	0.790	-0.790	0.790
C6	-0.790	-0.790	0.790
C7	0.790	-0.790	-0.790
C8	-0.790	-0.790	-0.790
H9	1.424	1.424	1.424
H10	-1.424	1.424	1.424
H11	1.424	1.424	-1.424
H12	-1.424	1.424	-1.424
H13	1.424	-1.424	1.424
H14	-1.424	-1.424	1.424
H15	1.424	-1.424	-1.424
H16	-1.424	-1.424	-1.424

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5798	1.5798	2.2342	1.5798	2.2342	2.2342	2.7363	1.0975	2.3880	2.3880	3.1938	2.3880	3.1938	3.1938	3.8338
C2	1.5798		2.2342	1.5798	2.2342	1.5798	2.7363	2.2342	2.3880	1.0975	3.1938	2.3880	3.1938	2.3880	3.8338	3.1938
C3	1.5798	2.2342		1.5798	2.2342	2.7363	1.5798	2.2342	2.3880	3.1938	1.0975	2.3880	3.1938	3.8338	2.3880	3.1938
C4	2.2342	1.5798	1.5798		2.7363	2.2342	2.2342	1.5798	3.1938	2.3880	2.3880	1.0975	3.8338	3.1938	3.1938	2.3880
C5	1.5798	2.2342	2.2342	2.7363		1.5798	1.5798	2.2342	2.3880	3.1938	3.1938	3.8338	1.0975	2.3880	2.3880	3.1938
C6	2.2342	1.5798	2.7363	2.2342	1.5798		2.2342	1.5798	3.1938	2.3880	3.8338	3.1938	2.3880	1.0975	3.1938	2.3880
C7	2.2342	2.7363	1.5798	2.2342	1.5798	2.2342		1.5798	3.1938	3.8338	2.3880	3.1938	2.3880	3.1938	1.0975	2.3880
C8	2.7363	2.2342	2.2342	1.5798	2.2342	1.5798	1.5798		3.8338	3.1938	3.1938	2.3880	3.1938	2.3880	2.3880	1.0975
H9	1.0975	2.3880	2.3880	3.1938	2.3880	3.1938	3.1938	3.8338		2.8471	2.8471	4.0264	2.8471	4.0264	4.0264	4.9313
H10	2.3880	1.0975	3.1938	2.3880	3.1938	2.3880	3.8338	3.1938	2.8471		4.0264	2.8471	4.0264	2.8471	4.9313	4.0264
H11	2.3880	3.1938	1.0975	2.3880	3.1938	3.8338	2.3880	3.1938	2.8471	4.0264		2.8471	4.0264	4.9313	2.8471	4.0264
H12	3.1938	2.3880	2.3880	1.0975	3.8338	3.1938	3.1938	2.3880	4.0264	2.8471	2.8471		4.9313	4.0264	4.0264	2.8471
H13	2.3880	3.1938	3.1938	3.8338	1.0975	2.3880	2.3880	3.1938	2.8471	4.0264	4.0264	4.9313		2.8471	2.8471	4.0264
H14	3.1938	2.3880	3.8338	3.1938	2.3880	1.0975	3.1938	2.3880	4.0264	2.8471	4.9313	4.0264	2.8471		4.0264	2.8471
H15	3.1938	3.8338	2.3880	3.1938	2.3880	3.1938	1.0975	2.3880	4.0264	4.9313	2.8471	4.0264	2.8471	4.0264		2.8471
H16	3.8338	3.1938	3.1938	2.3880	3.1938	2.3880	2.3880	1.0975	4.9313	4.0264	4.0264	2.8471	4.0264	2.8471	2.8471

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/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)