CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-309.140339
Energy at 298.15K	-309.150342
HF Energy	-308.779323
Nuclear repulsion energy	366.064268

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 B2PLYP=FULL/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_1g	3155	3024	0.00	606.40	0.00	0.00
2	A_1g	1028	985	0.00	56.89	0.00	0.00
3	A_2u	3120	2991	0.00	0.00	0.00	0.00
4	A_2u	1042	998	0.00	0.00	0.00	0.00
5	E_g	1121	1074	0.00	0.15	0.75	0.86
5	E_g	1121	1074	0.00	0.15	0.75	0.86
6	E_g	912	874	0.00	35.18	0.75	0.86
6	E_g	912	874	0.00	35.18	0.75	0.86
7	E_u	1170	1121	0.00	0.00	0.00	0.00
7	E_u	1170	1121	0.00	0.00	0.00	0.00
8	E_u	621	595	0.00	0.00	0.00	0.00
8	E_u	621	595	0.00	0.00	0.00	0.00
9	T_1g	1155	1107	0.00	0.00	0.00	0.00
9	T_1g	1155	1107	0.00	0.00	0.00	0.00
9	T_1g	1155	1107	0.00	0.00	0.00	0.00
10	T_1u	3137	3007	120.03	0.00	0.00	0.00
10	T_1u	3137	3007	120.03	0.00	0.00	0.00
10	T_1u	3137	3007	120.03	0.00	0.00	0.00
11	T_1u	1269	1216	2.77	0.00	0.00	0.00
11	T_1u	1269	1216	2.77	0.00	0.00	0.00
11	T_1u	1269	1216	2.77	0.00	0.00	0.00
12	T_1u	867	831	7.99	0.00	0.00	0.00
12	T_1u	867	831	7.99	0.00	0.00	0.00
12	T_1u	867	831	7.99	0.00	0.00	0.00
13	T_2g	3130	3000	0.00	259.87	0.75	0.86
13	T_2g	3130	3000	0.00	259.87	0.75	0.86
13	T_2g	3130	3000	0.00	259.87	0.75	0.86
14	T_2g	1227	1176	0.00	10.62	0.75	0.86
14	T_2g	1227	1176	0.00	10.62	0.75	0.86
14	T_2g	1227	1176	0.00	10.62	0.75	0.86
15	T_2g	837	803	0.00	6.79	0.75	0.86
15	T_2g	837	803	0.00	6.79	0.75	0.86
15	T_2g	837	803	0.00	6.79	0.75	0.86
16	T_2g	675	647	0.00	0.50	0.75	0.86
16	T_2g	675	647	0.00	0.50	0.75	0.86
16	T_2g	675	647	0.00	0.50	0.75	0.86
17	T_2u	1078	1033	0.00	0.00	0.00	0.00
17	T_2u	1078	1033	0.00	0.00	0.00	0.00
17	T_2u	1078	1033	0.00	0.00	0.00	0.00
18	T_2u	832	798	0.00	0.00	0.00	0.00
18	T_2u	832	798	0.00	0.00	0.00	0.00
18	T_2u	832	798	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29306.2 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 28090.0 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 B2PLYP=FULL/cc-pVDZ

A	B	C
0.11145	0.11145	0.11145

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.786	0.786	0.786
C2	-0.786	0.786	0.786
C3	0.786	0.786	-0.786
C4	-0.786	0.786	-0.786
C5	0.786	-0.786	0.786
C6	-0.786	-0.786	0.786
C7	0.786	-0.786	-0.786
C8	-0.786	-0.786	-0.786
H9	1.420	1.420	1.420
H10	-1.420	1.420	1.420
H11	1.420	1.420	-1.420
H12	-1.420	1.420	-1.420
H13	1.420	-1.420	1.420
H14	-1.420	-1.420	1.420
H15	1.420	-1.420	-1.420
H16	-1.420	-1.420	-1.420

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5729	1.5729	2.2244	1.5729	2.2244	2.2244	2.7243	1.0971	2.3812	2.3812	3.1839	2.3812	3.1839	3.1839	3.8215
C2	1.5729		2.2244	1.5729	2.2244	1.5729	2.7243	2.2244	2.3812	1.0971	3.1839	2.3812	3.1839	2.3812	3.8215	3.1839
C3	1.5729	2.2244		1.5729	2.2244	2.7243	1.5729	2.2244	2.3812	3.1839	1.0971	2.3812	3.1839	3.8215	2.3812	3.1839
C4	2.2244	1.5729	1.5729		2.7243	2.2244	2.2244	1.5729	3.1839	2.3812	2.3812	1.0971	3.8215	3.1839	3.1839	2.3812
C5	1.5729	2.2244	2.2244	2.7243		1.5729	1.5729	2.2244	2.3812	3.1839	3.1839	3.8215	1.0971	2.3812	2.3812	3.1839
C6	2.2244	1.5729	2.7243	2.2244	1.5729		2.2244	1.5729	3.1839	2.3812	3.8215	3.1839	2.3812	1.0971	3.1839	2.3812
C7	2.2244	2.7243	1.5729	2.2244	1.5729	2.2244		1.5729	3.1839	3.8215	2.3812	3.1839	2.3812	3.1839	1.0971	2.3812
C8	2.7243	2.2244	2.2244	1.5729	2.2244	1.5729	1.5729		3.8215	3.1839	3.1839	2.3812	3.1839	2.3812	2.3812	1.0971
H9	1.0971	2.3812	2.3812	3.1839	2.3812	3.1839	3.1839	3.8215		2.8398	2.8398	4.0160	2.8398	4.0160	4.0160	4.9186
H10	2.3812	1.0971	3.1839	2.3812	3.1839	2.3812	3.8215	3.1839	2.8398		4.0160	2.8398	4.0160	2.8398	4.9186	4.0160
H11	2.3812	3.1839	1.0971	2.3812	3.1839	3.8215	2.3812	3.1839	2.8398	4.0160		2.8398	4.0160	4.9186	2.8398	4.0160
H12	3.1839	2.3812	2.3812	1.0971	3.8215	3.1839	3.1839	2.3812	4.0160	2.8398	2.8398		4.9186	4.0160	4.0160	2.8398
H13	2.3812	3.1839	3.1839	3.8215	1.0971	2.3812	2.3812	3.1839	2.8398	4.0160	4.0160	4.9186		2.8398	2.8398	4.0160
H14	3.1839	2.3812	3.8215	3.1839	2.3812	1.0971	3.1839	2.3812	4.0160	2.8398	4.9186	4.0160	2.8398		4.0160	2.8398
H15	3.1839	3.8215	2.3812	3.1839	2.3812	3.1839	1.0971	2.3812	4.0160	4.9186	2.8398	4.0160	2.8398	4.0160		2.8398
H16	3.8215	3.1839	3.1839	2.3812	3.1839	2.3812	2.3812	1.0971	4.9186	4.0160	4.0160	2.8398	4.0160	2.8398	2.8398

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: B2PLYP=FULL/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: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)