CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/Def2TZVPP

	hartrees
Energy at 0K	-308.940970
Energy at 298.15K	-308.950972
HF Energy	-307.493815
Nuclear repulsion energy	368.919335

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=FULL/Def2TZVPP

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	3188	3188	0.00	635.20	0.00	0.00
2	A_1g	1038	1038	0.00	68.74	0.00	0.00
3	A_2u	3150	3150	0.00	0.00	0.35	0.52
4	A_2u	1034	1034	0.00	0.00	0.39	0.56
5	E_g	1128	1128	0.00	0.35	0.75	0.86
5	E_g	1128	1128	0.00	0.35	0.75	0.86
6	E_g	931	931	0.00	22.17	0.75	0.86
6	E_g	931	931	0.00	22.17	0.75	0.86
7	E_u	1168	1168	0.00	0.00	0.68	0.81
7	E_u	1168	1168	0.00	0.00	0.72	0.84
8	E_u	616	616	0.00	0.00	0.74	0.85
8	E_u	616	616	0.00	0.00	0.73	0.84
9	T_1g	1159	1159	0.00	0.00	0.75	0.86
9	T_1g	1159	1159	0.00	0.00	0.73	0.85
9	T_1g	1159	1159	0.00	0.00	0.74	0.85
10	T_1u	3171	3171	89.02	0.00	0.57	0.72
10	T_1u	3171	3171	89.02	0.00	0.62	0.77
10	T_1u	3171	3171	89.02	0.00	0.20	0.34
11	T_1u	1268	1268	5.12	0.00	0.68	0.81
11	T_1u	1268	1268	5.12	0.00	0.67	0.80
11	T_1u	1268	1268	5.12	0.00	0.70	0.82
12	T_1u	880	880	10.98	0.00	0.72	0.84
12	T_1u	880	880	10.98	0.00	0.60	0.75
12	T_1u	880	880	10.98	0.00	0.75	0.86
13	T_2g	3161	3161	0.00	216.29	0.75	0.86
13	T_2g	3161	3161	0.00	216.29	0.75	0.86
13	T_2g	3161	3161	0.00	216.29	0.75	0.86
14	T_2g	1214	1214	0.00	6.04	0.75	0.86
14	T_2g	1214	1214	0.00	6.04	0.75	0.86
14	T_2g	1214	1214	0.00	6.04	0.75	0.86
15	T_2g	846	846	0.00	2.74	0.75	0.86
15	T_2g	846	846	0.00	2.74	0.75	0.86
15	T_2g	846	846	0.00	2.74	0.75	0.86
16	T_2g	661	661	0.00	1.24	0.75	0.86
16	T_2g	661	661	0.00	1.24	0.75	0.86
16	T_2g	661	661	0.00	1.24	0.75	0.86
17	T_2u	1071	1071	0.00	0.00	0.75	0.86
17	T_2u	1071	1071	0.00	0.00	0.72	0.84
17	T_2u	1071	1071	0.00	0.00	0.73	0.85
18	T_2u	848	848	0.00	0.00	0.73	0.84
18	T_2u	848	848	0.00	0.00	0.75	0.86
18	T_2u	848	848	0.00	0.00	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 29464.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29464.2 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=FULL/Def2TZVPP

A	B	C
0.11315	0.11315	0.11315

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

Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	0.781	0.781
C2	-0.781	0.781	0.781
C3	0.781	0.781	-0.781
C4	-0.781	0.781	-0.781
C5	0.781	-0.781	0.781
C6	-0.781	-0.781	0.781
C7	0.781	-0.781	-0.781
C8	-0.781	-0.781	-0.781
H9	1.406	1.406	1.406
H10	-1.406	1.406	1.406
H11	1.406	1.406	-1.406
H12	-1.406	1.406	-1.406
H13	1.406	-1.406	1.406
H14	-1.406	-1.406	1.406
H15	1.406	-1.406	-1.406
H16	-1.406	-1.406	-1.406

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5618	1.5618	2.2087	1.5618	2.2087	2.2087	2.7051	1.0836	2.3595	2.3595	3.1560	2.3595	3.1560	3.1560	3.7886
C2	1.5618		2.2087	1.5618	2.2087	1.5618	2.7051	2.2087	2.3595	1.0836	3.1560	2.3595	3.1560	2.3595	3.7886	3.1560
C3	1.5618	2.2087		1.5618	2.2087	2.7051	1.5618	2.2087	2.3595	3.1560	1.0836	2.3595	3.1560	3.7886	2.3595	3.1560
C4	2.2087	1.5618	1.5618		2.7051	2.2087	2.2087	1.5618	3.1560	2.3595	2.3595	1.0836	3.7886	3.1560	3.1560	2.3595
C5	1.5618	2.2087	2.2087	2.7051		1.5618	1.5618	2.2087	2.3595	3.1560	3.1560	3.7886	1.0836	2.3595	2.3595	3.1560
C6	2.2087	1.5618	2.7051	2.2087	1.5618		2.2087	1.5618	3.1560	2.3595	3.7886	3.1560	2.3595	1.0836	3.1560	2.3595
C7	2.2087	2.7051	1.5618	2.2087	1.5618	2.2087		1.5618	3.1560	3.7886	2.3595	3.1560	2.3595	3.1560	1.0836	2.3595
C8	2.7051	2.2087	2.2087	1.5618	2.2087	1.5618	1.5618		3.7886	3.1560	3.1560	2.3595	3.1560	2.3595	2.3595	1.0836
H9	1.0836	2.3595	2.3595	3.1560	2.3595	3.1560	3.1560	3.7886		2.8130	2.8130	3.9781	2.8130	3.9781	3.9781	4.8722
H10	2.3595	1.0836	3.1560	2.3595	3.1560	2.3595	3.7886	3.1560	2.8130		3.9781	2.8130	3.9781	2.8130	4.8722	3.9781
H11	2.3595	3.1560	1.0836	2.3595	3.1560	3.7886	2.3595	3.1560	2.8130	3.9781		2.8130	3.9781	4.8722	2.8130	3.9781
H12	3.1560	2.3595	2.3595	1.0836	3.7886	3.1560	3.1560	2.3595	3.9781	2.8130	2.8130		4.8722	3.9781	3.9781	2.8130
H13	2.3595	3.1560	3.1560	3.7886	1.0836	2.3595	2.3595	3.1560	2.8130	3.9781	3.9781	4.8722		2.8130	2.8130	3.9781
H14	3.1560	2.3595	3.7886	3.1560	2.3595	1.0836	3.1560	2.3595	3.9781	2.8130	4.8722	3.9781	2.8130		3.9781	2.8130
H15	3.1560	3.7886	2.3595	3.1560	2.3595	3.1560	1.0836	2.3595	3.9781	4.8722	2.8130	3.9781	2.8130	3.9781		2.8130
H16	3.7886	3.1560	3.1560	2.3595	3.1560	2.3595	2.3595	1.0836	4.8722	3.9781	3.9781	2.8130	3.9781	2.8130	2.8130

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=FULL/Def2TZVPP

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=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₈ (cubane)