CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-308.462686
Energy at 298.15K	-308.472741
HF Energy	-307.392603
Nuclear repulsion energy	367.316937

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_d	1173	1110	0.00
2	?_d	1173	1110	0.00
3	?_e	1173	1110	0.00
4	A_1g	3178	3008	0.00
5	A_1g	1050	994	0.00
5	A_2u	3146	2978	0.00
6	A_2u	1041	985	0.00
6	E_g	1162	1100	0.00
7	E_g	1162	1100	0.00
7	E_g	945	894	0.00
8	E_g	945	894	0.00
8	E_u	1144	1083	0.00
9	E_u	1144	1083	0.00
9	E_u	615	583	0.00
9	E_u	615	583	0.00
10	T_1u	3161	2992	99.96
10	T_1u	3161	2992	99.96
10	T_1u	3161	2992	99.96
11	T_1u	1309	1239	4.06
11	T_1u	1309	1239	4.06
11	T_1u	1309	1239	4.06
12	T_1u	888	840	8.52
12	T_1u	888	840	8.52
12	T_1u	888	840	8.52
13	T_2g	3154	2985	0.00
13	T_2g	3154	2985	0.00
13	T_2g	3154	2985	0.00
14	T_2g	1253	1186	0.00
14	T_2g	1253	1186	0.00
14	T_2g	1253	1186	0.00
15	T_2g	864	818	0.00
15	T_2g	864	818	0.00
15	T_2g	864	818	0.00
16	T_2g	674	638	0.00
16	T_2g	674	638	0.00
16	T_2g	674	638	0.00
17	T_2u	1114	1055	0.00
17	T_2u	1114	1055	0.00
17	T_2u	1114	1055	0.00
18	T_2u	868	821	0.00
18	T_2u	868	821	0.00
18	T_2u	868	821	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29760.2 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 28168.0 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 CCD/6-31G*

A	B	C
0.11221	0.11221	0.11221

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

Geometric Data calculated at CCD/6-31G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	0.784	0.784
C2	-0.784	0.784	0.784
C3	0.784	0.784	-0.784
C4	-0.784	0.784	-0.784
C5	0.784	-0.784	0.784
C6	-0.784	-0.784	0.784
C7	0.784	-0.784	-0.784
C8	-0.784	-0.784	-0.784
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		1.5675	1.5675	2.2168	1.5675	2.2168	2.2168	2.7150	1.0934	2.3731	2.3731	3.1730	2.3731	3.1730	3.1730	3.8084
C2	1.5675		2.2168	1.5675	2.2168	1.5675	2.7150	2.2168	2.3731	1.0934	3.1730	2.3731	3.1730	2.3731	3.8084	3.1730
C3	1.5675	2.2168		1.5675	2.2168	2.7150	1.5675	2.2168	2.3731	3.1730	1.0934	2.3731	3.1730	3.8084	2.3731	3.1730
C4	2.2168	1.5675	1.5675		2.7150	2.2168	2.2168	1.5675	3.1730	2.3731	2.3731	1.0934	3.8084	3.1730	3.1730	2.3731
C5	1.5675	2.2168	2.2168	2.7150		1.5675	1.5675	2.2168	2.3731	3.1730	3.1730	3.8084	1.0934	2.3731	2.3731	3.1730
C6	2.2168	1.5675	2.7150	2.2168	1.5675		2.2168	1.5675	3.1730	2.3731	3.8084	3.1730	2.3731	1.0934	3.1730	2.3731
C7	2.2168	2.7150	1.5675	2.2168	1.5675	2.2168		1.5675	3.1730	3.8084	2.3731	3.1730	2.3731	3.1730	1.0934	2.3731
C8	2.7150	2.2168	2.2168	1.5675	2.2168	1.5675	1.5675		3.8084	3.1730	3.1730	2.3731	3.1730	2.3731	2.3731	1.0934
H9	1.0934	2.3731	2.3731	3.1730	2.3731	3.1730	3.1730	3.8084		2.8301	2.8301	4.0023	2.8301	4.0023	4.0023	4.9018
H10	2.3731	1.0934	3.1730	2.3731	3.1730	2.3731	3.8084	3.1730	2.8301		4.0023	2.8301	4.0023	2.8301	4.9018	4.0023
H11	2.3731	3.1730	1.0934	2.3731	3.1730	3.8084	2.3731	3.1730	2.8301	4.0023		2.8301	4.0023	4.9018	2.8301	4.0023
H12	3.1730	2.3731	2.3731	1.0934	3.8084	3.1730	3.1730	2.3731	4.0023	2.8301	2.8301		4.9018	4.0023	4.0023	2.8301
H13	2.3731	3.1730	3.1730	3.8084	1.0934	2.3731	2.3731	3.1730	2.8301	4.0023	4.0023	4.9018		2.8301	2.8301	4.0023
H14	3.1730	2.3731	3.8084	3.1730	2.3731	1.0934	3.1730	2.3731	4.0023	2.8301	4.9018	4.0023	2.8301		4.0023	2.8301
H15	3.1730	3.8084	2.3731	3.1730	2.3731	3.1730	1.0934	2.3731	4.0023	4.9018	2.8301	4.0023	2.8301	4.0023		2.8301
H16	3.8084	3.1730	3.1730	2.3731	3.1730	2.3731	2.3731	1.0934	4.9018	4.0023	4.0023	2.8301	4.0023	2.8301	2.8301

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: CCD/6-31G*

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: CCD/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)