CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31+G**

	hartrees
Energy at 0K	-309.147915
Energy at 298.15K	-309.157937
HF Energy	-308.777578
Nuclear repulsion energy	367.268540

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/6-31+G**

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	3172	3017	0.00	731.39	0.00	0.00
2	A_1g	1025	974	0.00	67.71	0.00	0.00
3	A_2u	3136	2982	0.00	0.00	0.51	0.68
4	A_2u	1035	984	0.00	0.00	0.00	0.00
5	E_g	1132	1077	0.00	0.14	0.75	0.86
5	E_g	1132	1077	0.00	0.14	0.75	0.86
6	E_g	927	882	0.00	29.16	0.75	0.86
6	E_g	927	882	0.00	29.16	0.75	0.86
7	E_u	1180	1123	0.00	0.00	0.00	0.00
7	E_u	1180	1123	0.00	0.00	0.00	0.00
8	E_u	615	585	0.00	0.00	0.00	0.00
8	E_u	615	585	0.00	0.00	0.00	0.00
9	T_1g	1175	1118	0.00	0.00	0.75	0.85
9	T_1g	1175	1118	0.00	0.00	0.64	0.00
9	T_1g	1175	1118	0.00	0.00	0.00	0.00
10	T_1u	3154	2999	138.75	0.00	0.00	0.00
10	T_1u	3154	2999	138.75	0.00	0.00	0.00
10	T_1u	3154	2999	138.75	0.00	0.00	0.00
11	T_1u	1286	1223	4.80	0.00	0.00	0.00
11	T_1u	1286	1223	4.80	0.00	0.00	0.00
11	T_1u	1286	1223	4.80	0.00	0.00	0.00
12	T_1u	874	831	10.50	0.00	0.00	0.00
12	T_1u	874	831	10.50	0.00	0.00	0.00
12	T_1u	874	831	10.50	0.00	0.00	0.00
13	T_2g	3146	2992	0.00	265.92	0.75	0.86
13	T_2g	3146	2992	0.00	265.92	0.75	0.86
13	T_2g	3146	2992	0.00	265.92	0.75	0.86
14	T_2g	1237	1176	0.00	6.64	0.75	0.86
14	T_2g	1237	1176	0.00	6.64	0.75	0.86
14	T_2g	1237	1176	0.00	6.64	0.75	0.86
15	T_2g	841	800	0.00	2.88	0.75	0.86
15	T_2g	841	800	0.00	2.88	0.75	0.86
15	T_2g	841	800	0.00	2.88	0.75	0.86
16	T_2g	678	644	0.00	1.84	0.75	0.86
16	T_2g	678	644	0.00	1.84	0.75	0.86
16	T_2g	678	644	0.00	1.84	0.75	0.86
17	T_2u	1086	1033	0.00	0.00	0.00	0.00
17	T_2u	1086	1033	0.00	0.00	0.00	0.00
17	T_2u	1086	1033	0.00	0.00	0.00	0.00
18	T_2u	848	807	0.00	0.00	0.00	0.00
18	T_2u	848	807	0.00	0.00	0.00	0.00
18	T_2u	848	807	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29524.0 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 28077.3 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/6-31+G**

A	B	C
0.11215	0.11215	0.11215

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

Geometric Data calculated at B2PLYP=FULL/6-31+G**

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	1.413	1.413	1.413
H10	-1.413	1.413	1.413
H11	1.413	1.413	-1.413
H12	-1.413	1.413	-1.413
H13	1.413	-1.413	1.413
H14	-1.413	-1.413	1.413
H15	1.413	-1.413	-1.413
H16	-1.413	-1.413	-1.413

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5687	1.5687	2.2185	1.5687	2.2185	2.2185	2.7170	1.0890	2.3705	2.3705	3.1706	2.3705	3.1706	3.1706	3.8060
C2	1.5687		2.2185	1.5687	2.2185	1.5687	2.7170	2.2185	2.3705	1.0890	3.1706	2.3705	3.1706	2.3705	3.8060	3.1706
C3	1.5687	2.2185		1.5687	2.2185	2.7170	1.5687	2.2185	2.3705	3.1706	1.0890	2.3705	3.1706	3.8060	2.3705	3.1706
C4	2.2185	1.5687	1.5687		2.7170	2.2185	2.2185	1.5687	3.1706	2.3705	2.3705	1.0890	3.8060	3.1706	3.1706	2.3705
C5	1.5687	2.2185	2.2185	2.7170		1.5687	1.5687	2.2185	2.3705	3.1706	3.1706	3.8060	1.0890	2.3705	2.3705	3.1706
C6	2.2185	1.5687	2.7170	2.2185	1.5687		2.2185	1.5687	3.1706	2.3705	3.8060	3.1706	2.3705	1.0890	3.1706	2.3705
C7	2.2185	2.7170	1.5687	2.2185	1.5687	2.2185		1.5687	3.1706	3.8060	2.3705	3.1706	2.3705	3.1706	1.0890	2.3705
C8	2.7170	2.2185	2.2185	1.5687	2.2185	1.5687	1.5687		3.8060	3.1706	3.1706	2.3705	3.1706	2.3705	2.3705	1.0890
H9	1.0890	2.3705	2.3705	3.1706	2.3705	3.1706	3.1706	3.8060		2.8262	2.8262	3.9968	2.8262	3.9968	3.9968	4.8950
H10	2.3705	1.0890	3.1706	2.3705	3.1706	2.3705	3.8060	3.1706	2.8262		3.9968	2.8262	3.9968	2.8262	4.8950	3.9968
H11	2.3705	3.1706	1.0890	2.3705	3.1706	3.8060	2.3705	3.1706	2.8262	3.9968		2.8262	3.9968	4.8950	2.8262	3.9968
H12	3.1706	2.3705	2.3705	1.0890	3.8060	3.1706	3.1706	2.3705	3.9968	2.8262	2.8262		4.8950	3.9968	3.9968	2.8262
H13	2.3705	3.1706	3.1706	3.8060	1.0890	2.3705	2.3705	3.1706	2.8262	3.9968	3.9968	4.8950		2.8262	2.8262	3.9968
H14	3.1706	2.3705	3.8060	3.1706	2.3705	1.0890	3.1706	2.3705	3.9968	2.8262	4.8950	3.9968	2.8262		3.9968	2.8262
H15	3.1706	3.8060	2.3705	3.1706	2.3705	3.1706	1.0890	2.3705	3.9968	4.8950	2.8262	3.9968	2.8262	3.9968		2.8262
H16	3.8060	3.1706	3.1706	2.3705	3.1706	2.3705	2.3705	1.0890	4.8950	3.9968	3.9968	2.8262	3.9968	2.8262	2.8262

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/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)