CCCBDB calculation results Page

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

Energy calculated at CCSD(T)/6-31G*

	hartrees
Energy at 0K	-308.515385
Energy at 298.15K	-308.525282
HF Energy	-307.391437
Nuclear repulsion energy

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 CCSD(T)/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3142	3023
2	A_1g	1027	988
3	A_2u	3109	2991
4	A_2u	1018	979
5	E_g	1136	1093
5	E_g	1136	1093
6	E_g	927	892
6	E_g	927	892
7	E_u	1113	1071
7	E_u	1113	1070
8	E_u	599	577
8	E_u	599	576
9	T_1g	1149	1105
9	T_1g	1149	1105
9	T_1g	1149	1105
10	T_1u	3125	3007
10	T_1u	3125	3007
10	T_1u	3125	3007
11	T_1u	1284	1235
11	T_1u	1284	1235
11	T_1u	1284	1235
12	T_1u	868	835
12	T_1u	868	835
12	T_1u	867	835
13	T_2g	3118	3000
13	T_2g	3118	3000
13	T_2g	3118	3000
14	T_2g	1222	1176
14	T_2g	1222	1176
14	T_2g	1222	1176
15	T_2g	841	810
15	T_2g	841	809
15	T_2g	841	809
16	T_2g	658	633
16	T_2g	658	633
16	T_2g	658	633
17	T_2u	1084	1043
17	T_2u	1084	1043
17	T_2u	1084	1043
18	T_2u	848	815
18	T_2u	847	815
18	T_2u	847	815

Unscaled Zero Point Vibrational Energy (zpe) 29216.8 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 28109.5 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 CCSD(T)/6-31G*

A	B	C
0.11143	0.11143	0.11143

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

Geometric Data calculated at CCSD(T)/6-31G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.787	0.787
C2	0.787	-0.787	0.787
C3	0.787	0.787	-0.787
C4	0.787	-0.787	-0.787
C5	-0.787	0.787	0.787
C6	-0.787	-0.787	0.787
C7	-0.787	0.787	-0.787
C8	-0.787	-0.787	-0.787
H9	1.419	1.419	1.419
H10	1.419	-1.419	1.419
H11	1.419	1.419	-1.419
H12	1.419	-1.419	-1.419
H13	-1.419	1.419	1.419
H14	-1.419	-1.419	1.419
H15	-1.419	1.419	-1.419
H16	-1.419	-1.419	-1.419

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5732	1.5732	2.2248	1.5732	2.2248	2.2248	2.7249	1.0960	2.3806	2.3806	3.1832	2.3806	3.1832	3.1832	3.8209
C2	1.5732		2.2248	1.5732	2.2248	1.5732	2.7249	2.2248	2.3806	1.0960	3.1832	2.3806	3.1832	2.3806	3.8209	3.1832
C3	1.5732	2.2248		1.5732	2.2248	2.7249	1.5732	2.2248	2.3806	3.1832	1.0960	2.3806	3.1832	3.8209	2.3806	3.1832
C4	2.2248	1.5732	1.5732		2.7249	2.2248	2.2248	1.5732	3.1832	2.3806	2.3806	1.0960	3.8209	3.1832	3.1832	2.3806
C5	1.5732	2.2248	2.2248	2.7249		1.5732	1.5732	2.2248	2.3806	3.1832	3.1832	3.8209	1.0960	2.3806	2.3806	3.1832
C6	2.2248	1.5732	2.7249	2.2248	1.5732		2.2248	1.5732	3.1832	2.3806	3.8209	3.1832	2.3806	1.0960	3.1832	2.3806
C7	2.2248	2.7249	1.5732	2.2248	1.5732	2.2248		1.5732	3.1832	3.8209	2.3806	3.1832	2.3806	3.1832	1.0960	2.3806
C8	2.7249	2.2248	2.2248	1.5732	2.2248	1.5732	1.5732		3.8209	3.1832	3.1832	2.3806	3.1832	2.3806	2.3806	1.0960
H9	1.0960	2.3806	2.3806	3.1832	2.3806	3.1832	3.1832	3.8209		2.8388	2.8388	4.0146	2.8388	4.0146	4.0146	4.9169
H10	2.3806	1.0960	3.1832	2.3806	3.1832	2.3806	3.8209	3.1832	2.8388		4.0146	2.8388	4.0146	2.8388	4.9169	4.0146
H11	2.3806	3.1832	1.0960	2.3806	3.1832	3.8209	2.3806	3.1832	2.8388	4.0146		2.8388	4.0146	4.9169	2.8388	4.0146
H12	3.1832	2.3806	2.3806	1.0960	3.8209	3.1832	3.1832	2.3806	4.0146	2.8388	2.8388		4.9169	4.0146	4.0146	2.8388
H13	2.3806	3.1832	3.1832	3.8209	1.0960	2.3806	2.3806	3.1832	2.8388	4.0146	4.0146	4.9169		2.8388	2.8388	4.0146
H14	3.1832	2.3806	3.8209	3.1832	2.3806	1.0960	3.1832	2.3806	4.0146	2.8388	4.9169	4.0146	2.8388		4.0146	2.8388
H15	3.1832	3.8209	2.3806	3.1832	2.3806	3.1832	1.0960	2.3806	4.0146	4.9169	2.8388	4.0146	2.8388	4.0146		2.8388
H16	3.8209	3.1832	3.1832	2.3806	3.1832	2.3806	2.3806	1.0960	4.9169	4.0146	4.0146	2.8388	4.0146	2.8388	2.8388

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: CCSD(T)/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: CCSD(T)/6-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)