CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G

	hartrees
Energy at 0K	-307.316211
Energy at 298.15K	-307.326319
HF Energy	-307.077556
Nuclear repulsion energy	362.135193

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/3-21G

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	3215	3060	0.00	388.71	0.00	0.00
2	A_1g	1001	953	0.00	58.68	0.00	0.00
3	A_2u	3171	3019	0.00	0.00	0.74	0.85
4	A_2u	1090	1038	0.00	0.00	0.00	0.00
5	E_g	1130	1075	0.00	2.10	0.75	0.86
5	E_g	1130	1075	0.00	2.10	0.75	0.86
6	E_g	930	885	0.00	32.25	0.75	0.86
6	E_g	930	885	0.00	32.25	0.75	0.86
7	E_u	1216	1158	0.00	0.00	0.56	0.72
7	E_u	1216	1158	0.00	0.00	0.55	0.00
8	E_u	640	609	0.00	0.00	0.00	0.00
8	E_u	640	609	0.00	0.00	0.00	0.00
9	T_1g	1202	1144	0.00	0.00	0.55	0.71
9	T_1g	1202	1144	0.00	0.00	0.74	0.85
9	T_1g	1202	1144	0.00	0.00	0.50	0.66
10	T_1u	3191	3038	85.25	0.00	0.36	0.53
10	T_1u	3191	3038	85.25	0.00	0.58	0.73
10	T_1u	3191	3038	85.25	0.00	0.40	0.57
11	T_1u	1272	1211	6.90	0.00	0.00	0.00
11	T_1u	1272	1211	6.90	0.00	0.00	0.00
11	T_1u	1272	1211	6.90	0.00	0.00	0.00
12	T_1u	866	824	10.78	0.00	0.00	0.00
12	T_1u	866	824	10.78	0.00	0.00	0.00
12	T_1u	866	824	10.78	0.00	0.20	0.00
13	T_2g	3181	3028	0.00	183.25	0.75	0.86
13	T_2g	3181	3028	0.00	183.25	0.75	0.86
13	T_2g	3181	3028	0.00	183.25	0.75	0.86
14	T_2g	1229	1170	0.00	12.36	0.75	0.86
14	T_2g	1229	1170	0.00	12.36	0.75	0.86
14	T_2g	1229	1170	0.00	12.36	0.75	0.86
15	T_2g	843	802	0.00	9.08	0.75	0.86
15	T_2g	843	802	0.00	9.08	0.75	0.86
15	T_2g	843	802	0.00	9.08	0.75	0.86
16	T_2g	706	672	0.00	1.10	0.75	0.86
16	T_2g	706	672	0.00	1.10	0.75	0.86
16	T_2g	706	672	0.00	1.10	0.75	0.86
17	T_2u	1087	1035	0.00	0.00	0.60	0.75
17	T_2u	1087	1035	0.00	0.00	0.52	0.68
17	T_2u	1087	1035	0.00	0.00	0.00	0.00
18	T_2u	849	808	0.00	0.00	0.00	0.00
18	T_2u	849	808	0.00	0.00	0.49	0.66
18	T_2u	849	808	0.00	0.00	0.66	0.80

Unscaled Zero Point Vibrational Energy (zpe) 29789.5 cm^-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 28359.6 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/3-21G

A	B	C
0.10888	0.10888	0.10888

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

Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	0.798	0.798
C2	-0.798	0.798	0.798
C3	0.798	0.798	-0.798
C4	-0.798	0.798	-0.798
C5	0.798	-0.798	0.798
C6	-0.798	-0.798	0.798
C7	0.798	-0.798	-0.798
C8	-0.798	-0.798	-0.798
H9	1.424	1.424	1.424
H10	-1.424	1.424	1.424
H11	1.424	1.424	-1.424
H12	-1.424	1.424	-1.424
H13	1.424	-1.424	1.424
H14	-1.424	-1.424	1.424
H15	1.424	-1.424	-1.424
H16	-1.424	-1.424	-1.424

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5952	1.5952	2.2559	1.5952	2.2559	2.2559	2.7630	1.0846	2.3914	2.3914	3.2033	2.3914	3.2033	3.2033	3.8475
C2	1.5952		2.2559	1.5952	2.2559	1.5952	2.7630	2.2559	2.3914	1.0846	3.2033	2.3914	3.2033	2.3914	3.8475	3.2033
C3	1.5952	2.2559		1.5952	2.2559	2.7630	1.5952	2.2559	2.3914	3.2033	1.0846	2.3914	3.2033	3.8475	2.3914	3.2033
C4	2.2559	1.5952	1.5952		2.7630	2.2559	2.2559	1.5952	3.2033	2.3914	2.3914	1.0846	3.8475	3.2033	3.2033	2.3914
C5	1.5952	2.2559	2.2559	2.7630		1.5952	1.5952	2.2559	2.3914	3.2033	3.2033	3.8475	1.0846	2.3914	2.3914	3.2033
C6	2.2559	1.5952	2.7630	2.2559	1.5952		2.2559	1.5952	3.2033	2.3914	3.8475	3.2033	2.3914	1.0846	3.2033	2.3914
C7	2.2559	2.7630	1.5952	2.2559	1.5952	2.2559		1.5952	3.2033	3.8475	2.3914	3.2033	2.3914	3.2033	1.0846	2.3914
C8	2.7630	2.2559	2.2559	1.5952	2.2559	1.5952	1.5952		3.8475	3.2033	3.2033	2.3914	3.2033	2.3914	2.3914	1.0846
H9	1.0846	2.3914	2.3914	3.2033	2.3914	3.2033	3.2033	3.8475		2.8475	2.8475	4.0270	2.8475	4.0270	4.0270	4.9321
H10	2.3914	1.0846	3.2033	2.3914	3.2033	2.3914	3.8475	3.2033	2.8475		4.0270	2.8475	4.0270	2.8475	4.9321	4.0270
H11	2.3914	3.2033	1.0846	2.3914	3.2033	3.8475	2.3914	3.2033	2.8475	4.0270		2.8475	4.0270	4.9321	2.8475	4.0270
H12	3.2033	2.3914	2.3914	1.0846	3.8475	3.2033	3.2033	2.3914	4.0270	2.8475	2.8475		4.9321	4.0270	4.0270	2.8475
H13	2.3914	3.2033	3.2033	3.8475	1.0846	2.3914	2.3914	3.2033	2.8475	4.0270	4.0270	4.9321		2.8475	2.8475	4.0270
H14	3.2033	2.3914	3.8475	3.2033	2.3914	1.0846	3.2033	2.3914	4.0270	2.8475	4.9321	4.0270	2.8475		4.0270	2.8475
H15	3.2033	3.8475	2.3914	3.2033	2.3914	3.2033	1.0846	2.3914	4.0270	4.9321	2.8475	4.0270	2.8475	4.0270		2.8475
H16	3.8475	3.2033	3.2033	2.3914	3.2033	2.3914	2.3914	1.0846	4.9321	4.0270	4.0270	2.8475	4.0270	2.8475	2.8475

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/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₈H₈ (cubane)