CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-308.544209
Energy at 298.15K	-308.554230
HF Energy	-307.412205
Nuclear repulsion energy	364.517126

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3164	3036	0.00
2	A_1g	1030	988	0.00
3	A_2u	3128	3001	0.00
4	A_2u	1040	998	0.00
5	E_g	1136	1089	0.00
5	E_g	1136	1089	0.00
6	E_g	915	878	0.00
6	E_g	915	878	0.00
7	E_u	1162	1115	0.00
7	E_u	1162	1115	0.00
8	E_u	621	596	0.00
8	E_u	621	596	0.00
9	T_1g	1156	1109	0.00
9	T_1g	1156	1109	0.00
9	T_1g	1156	1109	0.00
10	T_1u	3145	3018	105.44
10	T_1u	3145	3018	105.44
10	T_1u	3145	3018	105.44
11	T_1u	1277	1225	2.35
11	T_1u	1277	1225	2.35
11	T_1u	1277	1225	2.35
12	T_1u	869	834	7.96
12	T_1u	869	834	7.96
12	T_1u	869	834	7.96
13	T_2g	3137	3010	0.00
13	T_2g	3137	3010	0.00
13	T_2g	3137	3010	0.00
14	T_2g	1239	1189	0.00
14	T_2g	1239	1189	0.00
14	T_2g	1239	1189	0.00
15	T_2g	840	806	0.00
15	T_2g	840	806	0.00
15	T_2g	840	806	0.00
16	T_2g	671	644	0.00
16	T_2g	671	644	0.00
16	T_2g	671	644	0.00
17	T_2u	1094	1050	0.00
17	T_2u	1094	1050	0.00
17	T_2u	1094	1050	0.00
18	T_2u	837	803	0.00
18	T_2u	837	803	0.00
18	T_2u	837	803	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29412.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 28218.1 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/cc-pVDZ

A	B	C
0.11050	0.11050	0.11050

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.790	0.790
C2	-0.790	0.790	0.790
C3	0.790	0.790	-0.790
C4	-0.790	0.790	-0.790
C5	0.790	-0.790	0.790
C6	-0.790	-0.790	0.790
C7	0.790	-0.790	-0.790
C8	-0.790	-0.790	-0.790
H9	1.426	1.426	1.426
H10	-1.426	1.426	1.426
H11	1.426	1.426	-1.426
H12	-1.426	1.426	-1.426
H13	1.426	-1.426	1.426
H14	-1.426	-1.426	1.426
H15	1.426	-1.426	-1.426
H16	-1.426	-1.426	-1.426

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5797	1.5797	2.2340	1.5797	2.2340	2.2340	2.7361	1.1012	2.3909	2.3909	3.1970	2.3909	3.1970	3.1970	3.8373
C2	1.5797		2.2340	1.5797	2.2340	1.5797	2.7361	2.2340	2.3909	1.1012	3.1970	2.3909	3.1970	2.3909	3.8373	3.1970
C3	1.5797	2.2340		1.5797	2.2340	2.7361	1.5797	2.2340	2.3909	3.1970	1.1012	2.3909	3.1970	3.8373	2.3909	3.1970
C4	2.2340	1.5797	1.5797		2.7361	2.2340	2.2340	1.5797	3.1970	2.3909	2.3909	1.1012	3.8373	3.1970	3.1970	2.3909
C5	1.5797	2.2340	2.2340	2.7361		1.5797	1.5797	2.2340	2.3909	3.1970	3.1970	3.8373	1.1012	2.3909	2.3909	3.1970
C6	2.2340	1.5797	2.7361	2.2340	1.5797		2.2340	1.5797	3.1970	2.3909	3.8373	3.1970	2.3909	1.1012	3.1970	2.3909
C7	2.2340	2.7361	1.5797	2.2340	1.5797	2.2340		1.5797	3.1970	3.8373	2.3909	3.1970	2.3909	3.1970	1.1012	2.3909
C8	2.7361	2.2340	2.2340	1.5797	2.2340	1.5797	1.5797		3.8373	3.1970	3.1970	2.3909	3.1970	2.3909	2.3909	1.1012
H9	1.1012	2.3909	2.3909	3.1970	2.3909	3.1970	3.1970	3.8373		2.8512	2.8512	4.0322	2.8512	4.0322	4.0322	4.9384
H10	2.3909	1.1012	3.1970	2.3909	3.1970	2.3909	3.8373	3.1970	2.8512		4.0322	2.8512	4.0322	2.8512	4.9384	4.0322
H11	2.3909	3.1970	1.1012	2.3909	3.1970	3.8373	2.3909	3.1970	2.8512	4.0322		2.8512	4.0322	4.9384	2.8512	4.0322
H12	3.1970	2.3909	2.3909	1.1012	3.8373	3.1970	3.1970	2.3909	4.0322	2.8512	2.8512		4.9384	4.0322	4.0322	2.8512
H13	2.3909	3.1970	3.1970	3.8373	1.1012	2.3909	2.3909	3.1970	2.8512	4.0322	4.0322	4.9384		2.8512	2.8512	4.0322
H14	3.1970	2.3909	3.8373	3.1970	2.3909	1.1012	3.1970	2.3909	4.0322	2.8512	4.9384	4.0322	2.8512		4.0322	2.8512
H15	3.1970	3.8373	2.3909	3.1970	2.3909	3.1970	1.1012	2.3909	4.0322	4.9384	2.8512	4.0322	2.8512	4.0322		2.8512
H16	3.8373	3.1970	3.1970	2.3909	3.1970	2.3909	2.3909	1.1012	4.9384	4.0322	4.0322	2.8512	4.0322	2.8512	2.8512

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/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)