CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-308.580611
Energy at 298.15K	-308.590534
HF Energy	-307.454977
Nuclear repulsion energy	366.815500

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 MP2/6-311G**

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	3012	0.00	587.72	0.00	0.00
2	A_1g	1034	983	0.00	56.58	0.00	0.00
3	A_2u	3135	2979	0.00	0.00	0.58	0.73
4	A_2u	991	942	0.00	0.00	0.68	0.81
5	E_g	1126	1070	0.00	0.01	0.75	0.86
5	E_g	1126	1070	0.00	0.01	0.75	0.86
6	E_g	929	883	0.00	28.53	0.75	0.86
6	E_g	929	883	0.00	28.53	0.75	0.86
7	E_u	1137	1080	0.00	0.00	0.70	0.82
7	E_u	1137	1080	0.00	0.00	0.44	0.61
8	E_u	595	565	0.00	0.00	0.75	0.86
8	E_u	595	565	0.00	0.00	0.25	0.40
9	T_1g	1150	1093	0.00	0.00	0.72	0.84
9	T_1g	1150	1093	0.00	0.00	0.51	0.67
9	T_1g	1150	1093	0.00	0.00	0.41	0.58
10	T_1u	3153	2996	109.53	0.00	0.34	0.51
10	T_1u	3153	2996	109.53	0.00	0.60	0.75
10	T_1u	3153	2996	109.53	0.00	0.61	0.76
11	T_1u	1269	1206	5.16	0.00	0.34	0.51
11	T_1u	1269	1206	5.16	0.00	0.63	0.78
11	T_1u	1269	1206	5.16	0.00	0.49	0.66
12	T_1u	875	832	8.99	0.00	0.33	0.50
12	T_1u	875	832	8.99	0.00	0.74	0.85
12	T_1u	875	832	8.99	0.00	0.54	0.70
13	T_2g	3145	2989	0.00	242.69	0.75	0.86
13	T_2g	3145	2989	0.00	242.69	0.75	0.86
13	T_2g	3145	2989	0.00	242.69	0.75	0.86
14	T_2g	1204	1144	0.00	8.05	0.75	0.86
14	T_2g	1204	1144	0.00	8.05	0.75	0.86
14	T_2g	1204	1144	0.00	8.05	0.75	0.86
15	T_2g	836	794	0.00	5.12	0.75	0.86
15	T_2g	836	794	0.00	5.12	0.75	0.86
15	T_2g	836	794	0.00	5.12	0.75	0.86
16	T_2g	643	611	0.00	1.10	0.75	0.86
16	T_2g	643	611	0.00	1.10	0.75	0.86
16	T_2g	643	611	0.00	1.10	0.75	0.86
17	T_2u	1069	1015	0.00	0.00	0.68	0.81
17	T_2u	1069	1015	0.00	0.00	0.45	0.62
17	T_2u	1069	1015	0.00	0.00	0.54	0.70
18	T_2u	840	798	0.00	0.00	0.49	0.66
18	T_2u	840	798	0.00	0.00	0.18	0.30
18	T_2u	840	798	0.00	0.00	0.49	0.66

Unscaled Zero Point Vibrational Energy (zpe) 29226.6 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 27771.2 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 MP2/6-311G**

A	B	C
0.11188	0.11188	0.11188

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

Geometric Data calculated at MP2/6-311G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.785	0.785
C2	-0.785	0.785	0.785
C3	0.785	0.785	-0.785
C4	-0.785	0.785	-0.785
C5	0.785	-0.785	0.785
C6	-0.785	-0.785	0.785
C7	0.785	-0.785	-0.785
C8	-0.785	-0.785	-0.785
H9	1.415	1.415	1.415
H10	-1.415	1.415	1.415
H11	1.415	1.415	-1.415
H12	-1.415	1.415	-1.415
H13	1.415	-1.415	1.415
H14	-1.415	-1.415	1.415
H15	1.415	-1.415	-1.415
H16	-1.415	-1.415	-1.415

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5704	1.5704	2.2209	1.5704	2.2209	2.2209	2.7200	1.0914	2.3741	2.3741	3.1752	2.3741	3.1752	3.1752	3.8114
C2	1.5704		2.2209	1.5704	2.2209	1.5704	2.7200	2.2209	2.3741	1.0914	3.1752	2.3741	3.1752	2.3741	3.8114	3.1752
C3	1.5704	2.2209		1.5704	2.2209	2.7200	1.5704	2.2209	2.3741	3.1752	1.0914	2.3741	3.1752	3.8114	2.3741	3.1752
C4	2.2209	1.5704	1.5704		2.7200	2.2209	2.2209	1.5704	3.1752	2.3741	2.3741	1.0914	3.8114	3.1752	3.1752	2.3741
C5	1.5704	2.2209	2.2209	2.7200		1.5704	1.5704	2.2209	2.3741	3.1752	3.1752	3.8114	1.0914	2.3741	2.3741	3.1752
C6	2.2209	1.5704	2.7200	2.2209	1.5704		2.2209	1.5704	3.1752	2.3741	3.8114	3.1752	2.3741	1.0914	3.1752	2.3741
C7	2.2209	2.7200	1.5704	2.2209	1.5704	2.2209		1.5704	3.1752	3.8114	2.3741	3.1752	2.3741	3.1752	1.0914	2.3741
C8	2.7200	2.2209	2.2209	1.5704	2.2209	1.5704	1.5704		3.8114	3.1752	3.1752	2.3741	3.1752	2.3741	2.3741	1.0914
H9	1.0914	2.3741	2.3741	3.1752	2.3741	3.1752	3.1752	3.8114		2.8306	2.8306	4.0031	2.8306	4.0031	4.0031	4.9028
H10	2.3741	1.0914	3.1752	2.3741	3.1752	2.3741	3.8114	3.1752	2.8306		4.0031	2.8306	4.0031	2.8306	4.9028	4.0031
H11	2.3741	3.1752	1.0914	2.3741	3.1752	3.8114	2.3741	3.1752	2.8306	4.0031		2.8306	4.0031	4.9028	2.8306	4.0031
H12	3.1752	2.3741	2.3741	1.0914	3.8114	3.1752	3.1752	2.3741	4.0031	2.8306	2.8306		4.9028	4.0031	4.0031	2.8306
H13	2.3741	3.1752	3.1752	3.8114	1.0914	2.3741	2.3741	3.1752	2.8306	4.0031	4.0031	4.9028		2.8306	2.8306	4.0031
H14	3.1752	2.3741	3.8114	3.1752	2.3741	1.0914	3.1752	2.3741	4.0031	2.8306	4.9028	4.0031	2.8306		4.0031	2.8306
H15	3.1752	3.8114	2.3741	3.1752	2.3741	3.1752	1.0914	2.3741	4.0031	4.9028	2.8306	4.0031	2.8306	4.0031		2.8306
H16	3.8114	3.1752	3.1752	2.3741	3.1752	2.3741	2.3741	1.0914	4.9028	4.0031	4.0031	2.8306	4.0031	2.8306	2.8306

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: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)