CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-309.214248
Energy at 298.15K	-309.224246
HF Energy	-308.811327
Nuclear repulsion energy	367.093730

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/6-311G*

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	3151	3151	0.00	608.73	0.00	0.00
2	A_1g	1027	1027	0.00	55.85	0.00	0.00
3	A_2u	3114	3114	0.00	0.00	0.71	0.83
4	A_2u	1043	1043	0.00	0.00	0.00	0.00
5	E_g	1125	1125	0.00	0.14	0.75	0.86
5	E_g	1125	1125	0.00	0.14	0.75	0.86
6	E_g	923	923	0.00	30.52	0.75	0.86
6	E_g	923	923	0.00	30.52	0.75	0.86
7	E_u	1169	1169	0.00	0.00	0.71	0.83
7	E_u	1169	1169	0.00	0.00	0.49	0.65
8	E_u	619	619	0.00	0.00	0.47	0.64
8	E_u	619	619	0.00	0.00	0.70	0.82
9	T_1g	1162	1162	0.00	0.00	0.54	0.70
9	T_1g	1162	1162	0.00	0.00	0.46	0.63
9	T_1g	1162	1162	0.00	0.00	0.56	0.72
10	T_1u	3132	3132	153.18	0.00	0.00	0.00
10	T_1u	3132	3132	153.18	0.00	0.00	0.00
10	T_1u	3132	3132	153.18	0.00	0.00	0.00
11	T_1u	1276	1276	5.23	0.00	0.00	0.00
11	T_1u	1276	1276	5.23	0.00	0.00	0.00
11	T_1u	1276	1276	5.23	0.00	0.00	0.00
12	T_1u	871	871	9.82	0.00	0.00	0.00
12	T_1u	871	871	9.82	0.00	0.00	0.00
12	T_1u	871	871	9.82	0.00	0.00	0.00
13	T_2g	3124	3124	0.00	268.55	0.75	0.86
13	T_2g	3124	3124	0.00	268.55	0.75	0.86
13	T_2g	3124	3124	0.00	268.55	0.75	0.86
14	T_2g	1223	1223	0.00	8.44	0.75	0.86
14	T_2g	1223	1223	0.00	8.44	0.75	0.86
14	T_2g	1223	1223	0.00	8.44	0.75	0.86
15	T_2g	842	842	0.00	5.49	0.75	0.86
15	T_2g	842	842	0.00	5.49	0.75	0.86
15	T_2g	842	842	0.00	5.49	0.75	0.86
16	T_2g	675	675	0.00	0.96	0.75	0.86
16	T_2g	675	675	0.00	0.96	0.75	0.86
16	T_2g	675	675	0.00	0.96	0.75	0.86
17	T_2u	1075	1075	0.00	0.00	0.00	0.00
17	T_2u	1075	1075	0.00	0.00	0.00	0.00
17	T_2u	1075	1075	0.00	0.00	0.00	0.00
18	T_2u	842	842	0.00	0.00	0.73	0.84
18	T_2u	842	842	0.00	0.00	0.73	0.85
18	T_2u	842	842	0.00	0.00	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 29335.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29335.1 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 B2PLYP=FULL/6-311G*

A	B	C
0.11204	0.11204	0.11204

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

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	1.414	1.414	1.414
H10	-1.414	1.414	1.414
H11	1.414	1.414	-1.414
H12	-1.414	1.414	-1.414
H13	1.414	-1.414	1.414
H14	-1.414	-1.414	1.414
H15	1.414	-1.414	-1.414
H16	-1.414	-1.414	-1.414

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5695	1.5695	2.2196	1.5695	2.2196	2.2196	2.7184	1.0893	2.3715	2.3715	3.1720	2.3715	3.1720	3.1720	3.8077
C2	1.5695		2.2196	1.5695	2.2196	1.5695	2.7184	2.2196	2.3715	1.0893	3.1720	2.3715	3.1720	2.3715	3.8077	3.1720
C3	1.5695	2.2196		1.5695	2.2196	2.7184	1.5695	2.2196	2.3715	3.1720	1.0893	2.3715	3.1720	3.8077	2.3715	3.1720
C4	2.2196	1.5695	1.5695		2.7184	2.2196	2.2196	1.5695	3.1720	2.3715	2.3715	1.0893	3.8077	3.1720	3.1720	2.3715
C5	1.5695	2.2196	2.2196	2.7184		1.5695	1.5695	2.2196	2.3715	3.1720	3.1720	3.8077	1.0893	2.3715	2.3715	3.1720
C6	2.2196	1.5695	2.7184	2.2196	1.5695		2.2196	1.5695	3.1720	2.3715	3.8077	3.1720	2.3715	1.0893	3.1720	2.3715
C7	2.2196	2.7184	1.5695	2.2196	1.5695	2.2196		1.5695	3.1720	3.8077	2.3715	3.1720	2.3715	3.1720	1.0893	2.3715
C8	2.7184	2.2196	2.2196	1.5695	2.2196	1.5695	1.5695		3.8077	3.1720	3.1720	2.3715	3.1720	2.3715	2.3715	1.0893
H9	1.0893	2.3715	2.3715	3.1720	2.3715	3.1720	3.1720	3.8077		2.8273	2.8273	3.9984	2.8273	3.9984	3.9984	4.8970
H10	2.3715	1.0893	3.1720	2.3715	3.1720	2.3715	3.8077	3.1720	2.8273		3.9984	2.8273	3.9984	2.8273	4.8970	3.9984
H11	2.3715	3.1720	1.0893	2.3715	3.1720	3.8077	2.3715	3.1720	2.8273	3.9984		2.8273	3.9984	4.8970	2.8273	3.9984
H12	3.1720	2.3715	2.3715	1.0893	3.8077	3.1720	3.1720	2.3715	3.9984	2.8273	2.8273		4.8970	3.9984	3.9984	2.8273
H13	2.3715	3.1720	3.1720	3.8077	1.0893	2.3715	2.3715	3.1720	2.8273	3.9984	3.9984	4.8970		2.8273	2.8273	3.9984
H14	3.1720	2.3715	3.8077	3.1720	2.3715	1.0893	3.1720	2.3715	3.9984	2.8273	4.8970	3.9984	2.8273		3.9984	2.8273
H15	3.1720	3.8077	2.3715	3.1720	2.3715	3.1720	1.0893	2.3715	3.9984	4.8970	2.8273	3.9984	2.8273	3.9984		2.8273
H16	3.8077	3.1720	3.1720	2.3715	3.1720	2.3715	2.3715	1.0893	4.8970	3.9984	3.9984	2.8273	3.9984	2.8273	2.8273

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/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)