CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-308.472129
Energy at 298.15K	-308.482146
HF Energy	-307.392334
Nuclear repulsion energy	366.963211

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3166	3015	0.00
2	A_1g	1042	992	0.00
3	A_2u	3133	2984	0.00
4	A_2u	1036	986	0.00
5	E_g	1154	1099	0.00
5	E_g	1154	1099	0.00
6	E_g	939	894	0.00
6	E_g	939	894	0.00
7	E_u	1139	1085	0.00
7	E_u	1139	1085	0.00
8	E_u	613	583	0.00
8	E_u	613	583	0.00
9	T_1g	1167	1112	0.00
9	T_1g	1167	1112	0.00
9	T_1g	1167	1112	0.00
10	T_1u	3149	2999	107.98
10	T_1u	3149	2999	107.98
10	T_1u	3149	2999	107.98
11	T_1u	1302	1240	3.54
11	T_1u	1302	1240	3.54
11	T_1u	1302	1240	3.54
12	T_1u	882	840	8.22
12	T_1u	882	840	8.22
12	T_1u	882	840	8.22
13	T_2g	3142	2992	0.00
13	T_2g	3142	2992	0.00
13	T_2g	3142	2992	0.00
14	T_2g	1245	1185	0.00
14	T_2g	1245	1185	0.00
14	T_2g	1245	1185	0.00
15	T_2g	857	817	0.00
15	T_2g	857	817	0.00
15	T_2g	857	817	0.00
16	T_2g	672	640	0.00
16	T_2g	672	640	0.00
16	T_2g	672	640	0.00
17	T_2u	1105	1053	0.00
17	T_2u	1105	1053	0.00
17	T_2u	1105	1053	0.00
18	T_2u	862	821	0.00
18	T_2u	862	821	0.00
18	T_2u	862	821	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29607.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 28194.8 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 QCISD/6-31G*

A	B	C
0.11199	0.11199	0.11199

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

Geometric Data calculated at QCISD/6-31G*

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	1.416	1.416	1.416
H10	-1.416	1.416	1.416
H11	1.416	1.416	-1.416
H12	-1.416	1.416	-1.416
H13	1.416	-1.416	1.416
H14	-1.416	-1.416	1.416
H15	1.416	-1.416	-1.416
H16	-1.416	-1.416	-1.416

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5691	1.5691	2.2191	1.5691	2.2191	2.2191	2.7178	1.0940	2.3751	2.3751	3.1758	2.3751	3.1758	3.1758	3.8118
C2	1.5691		2.2191	1.5691	2.2191	1.5691	2.7178	2.2191	2.3751	1.0940	3.1758	2.3751	3.1758	2.3751	3.8118	3.1758
C3	1.5691	2.2191		1.5691	2.2191	2.7178	1.5691	2.2191	2.3751	3.1758	1.0940	2.3751	3.1758	3.8118	2.3751	3.1758
C4	2.2191	1.5691	1.5691		2.7178	2.2191	2.2191	1.5691	3.1758	2.3751	2.3751	1.0940	3.8118	3.1758	3.1758	2.3751
C5	1.5691	2.2191	2.2191	2.7178		1.5691	1.5691	2.2191	2.3751	3.1758	3.1758	3.8118	1.0940	2.3751	2.3751	3.1758
C6	2.2191	1.5691	2.7178	2.2191	1.5691		2.2191	1.5691	3.1758	2.3751	3.8118	3.1758	2.3751	1.0940	3.1758	2.3751
C7	2.2191	2.7178	1.5691	2.2191	1.5691	2.2191		1.5691	3.1758	3.8118	2.3751	3.1758	2.3751	3.1758	1.0940	2.3751
C8	2.7178	2.2191	2.2191	1.5691	2.2191	1.5691	1.5691		3.8118	3.1758	3.1758	2.3751	3.1758	2.3751	2.3751	1.0940
H9	1.0940	2.3751	2.3751	3.1758	2.3751	3.1758	3.1758	3.8118		2.8324	2.8324	4.0056	2.8324	4.0056	4.0056	4.9058
H10	2.3751	1.0940	3.1758	2.3751	3.1758	2.3751	3.8118	3.1758	2.8324		4.0056	2.8324	4.0056	2.8324	4.9058	4.0056
H11	2.3751	3.1758	1.0940	2.3751	3.1758	3.8118	2.3751	3.1758	2.8324	4.0056		2.8324	4.0056	4.9058	2.8324	4.0056
H12	3.1758	2.3751	2.3751	1.0940	3.8118	3.1758	3.1758	2.3751	4.0056	2.8324	2.8324		4.9058	4.0056	4.0056	2.8324
H13	2.3751	3.1758	3.1758	3.8118	1.0940	2.3751	2.3751	3.1758	2.8324	4.0056	4.0056	4.9058		2.8324	2.8324	4.0056
H14	3.1758	2.3751	3.8118	3.1758	2.3751	1.0940	3.1758	2.3751	4.0056	2.8324	4.9058	4.0056	2.8324		4.0056	2.8324
H15	3.1758	3.8118	2.3751	3.1758	2.3751	3.1758	1.0940	2.3751	4.0056	4.9058	2.8324	4.0056	2.8324	4.0056		2.8324
H16	3.8118	3.1758	3.1758	2.3751	3.1758	2.3751	2.3751	1.0940	4.9058	4.0056	4.0056	2.8324	4.0056	2.8324	2.8324

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: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)