CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-309.213171
Energy at 298.15K	-309.223261
HF Energy	-308.783670
Nuclear repulsion energy	367.662707

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/6-31G(2df,p)

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	3167	3167	0.00	503.62	0.00	0.00
2	A_1g	1033	1033	0.00	54.20	0.00	0.00
3	A_2u	3133	3133	0.00	0.00	0.00	0.00
4	A_2u	1055	1055	0.00	0.00	0.00	0.00
5	E_g	1125	1125	0.00	0.82	0.75	0.86
5	E_g	1125	1125	0.00	0.82	0.75	0.86
6	E_g	930	930	0.00	33.99	0.75	0.86
6	E_g	930	930	0.00	33.99	0.75	0.86
7	E_u	1195	1195	0.00	0.00	0.00	0.00
7	E_u	1195	1195	0.00	0.00	0.00	0.00
8	E_u	634	634	0.00	0.00	0.00	0.00
8	E_u	634	634	0.00	0.00	0.00	0.00
9	T_1g	1164	1164	0.00	0.00	0.00	0.00
9	T_1g	1164	1164	0.00	0.00	0.00	0.00
9	T_1g	1164	1164	0.00	0.00	0.00	0.00
10	T_1u	3150	3150	110.93	0.00	0.00	0.00
10	T_1u	3150	3150	110.93	0.00	0.00	0.00
10	T_1u	3150	3150	110.93	0.00	0.16	0.28
11	T_1u	1284	1284	1.55	0.00	0.44	0.61
11	T_1u	1284	1284	1.55	0.00	0.00	0.00
11	T_1u	1284	1284	1.55	0.00	0.42	0.59
12	T_1u	880	880	6.57	0.00	0.45	0.62
12	T_1u	880	880	6.57	0.00	0.00	0.00
12	T_1u	880	880	6.57	0.00	0.47	0.64
13	T_2g	3143	3143	0.00	214.36	0.75	0.86
13	T_2g	3143	3143	0.00	214.36	0.75	0.86
13	T_2g	3143	3143	0.00	214.36	0.75	0.86
14	T_2g	1242	1242	0.00	10.73	0.75	0.86
14	T_2g	1242	1242	0.00	10.73	0.75	0.86
14	T_2g	1242	1242	0.00	10.73	0.75	0.86
15	T_2g	852	852	0.00	6.04	0.75	0.86
15	T_2g	852	852	0.00	6.04	0.75	0.86
15	T_2g	852	852	0.00	6.04	0.75	0.86
16	T_2g	688	688	0.00	0.64	0.75	0.86
16	T_2g	688	688	0.00	0.64	0.75	0.86
16	T_2g	688	688	0.00	0.64	0.75	0.86
17	T_2u	1084	1084	0.00	0.00	0.36	0.53
17	T_2u	1084	1084	0.00	0.00	0.00	0.00
17	T_2u	1084	1084	0.00	0.00	0.41	0.58
18	T_2u	852	852	0.00	0.00	0.75	0.86
18	T_2u	852	852	0.00	0.00	0.75	0.86
18	T_2u	852	852	0.00	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 29587.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29587.9 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/6-31G(2df,p)

A	B	C
0.11238	0.11238	0.11238

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

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

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	1.411	1.411	1.411
H10	-1.411	1.411	1.411
H11	1.411	1.411	-1.411
H12	-1.411	1.411	-1.411
H13	1.411	-1.411	1.411
H14	-1.411	-1.411	1.411
H15	1.411	-1.411	-1.411
H16	-1.411	-1.411	-1.411

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5672	1.5672	2.2163	1.5672	2.2163	2.2163	2.7144	1.0870	2.3674	2.3674	3.1667	2.3674	3.1667	3.1667	3.8014
C2	1.5672		2.2163	1.5672	2.2163	1.5672	2.7144	2.2163	2.3674	1.0870	3.1667	2.3674	3.1667	2.3674	3.8014	3.1667
C3	1.5672	2.2163		1.5672	2.2163	2.7144	1.5672	2.2163	2.3674	3.1667	1.0870	2.3674	3.1667	3.8014	2.3674	3.1667
C4	2.2163	1.5672	1.5672		2.7144	2.2163	2.2163	1.5672	3.1667	2.3674	2.3674	1.0870	3.8014	3.1667	3.1667	2.3674
C5	1.5672	2.2163	2.2163	2.7144		1.5672	1.5672	2.2163	2.3674	3.1667	3.1667	3.8014	1.0870	2.3674	2.3674	3.1667
C6	2.2163	1.5672	2.7144	2.2163	1.5672		2.2163	1.5672	3.1667	2.3674	3.8014	3.1667	2.3674	1.0870	3.1667	2.3674
C7	2.2163	2.7144	1.5672	2.2163	1.5672	2.2163		1.5672	3.1667	3.8014	2.3674	3.1667	2.3674	3.1667	1.0870	2.3674
C8	2.7144	2.2163	2.2163	1.5672	2.2163	1.5672	1.5672		3.8014	3.1667	3.1667	2.3674	3.1667	2.3674	2.3674	1.0870
H9	1.0870	2.3674	2.3674	3.1667	2.3674	3.1667	3.1667	3.8014		2.8223	2.8223	3.9914	2.8223	3.9914	3.9914	4.8884
H10	2.3674	1.0870	3.1667	2.3674	3.1667	2.3674	3.8014	3.1667	2.8223		3.9914	2.8223	3.9914	2.8223	4.8884	3.9914
H11	2.3674	3.1667	1.0870	2.3674	3.1667	3.8014	2.3674	3.1667	2.8223	3.9914		2.8223	3.9914	4.8884	2.8223	3.9914
H12	3.1667	2.3674	2.3674	1.0870	3.8014	3.1667	3.1667	2.3674	3.9914	2.8223	2.8223		4.8884	3.9914	3.9914	2.8223
H13	2.3674	3.1667	3.1667	3.8014	1.0870	2.3674	2.3674	3.1667	2.8223	3.9914	3.9914	4.8884		2.8223	2.8223	3.9914
H14	3.1667	2.3674	3.8014	3.1667	2.3674	1.0870	3.1667	2.3674	3.9914	2.8223	4.8884	3.9914	2.8223		3.9914	2.8223
H15	3.1667	3.8014	2.3674	3.1667	2.3674	3.1667	1.0870	2.3674	3.9914	4.8884	2.8223	3.9914	2.8223	3.9914		2.8223
H16	3.8014	3.1667	3.1667	2.3674	3.1667	2.3674	2.3674	1.0870	4.8884	3.9914	3.9914	2.8223	3.9914	2.8223	2.8223

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/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₈ (cubane)