CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-308.724965
Energy at 298.15K	-308.734501
HF Energy	-307.476533
Nuclear repulsion energy	368.163381

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 MP2=FULL/TZVP

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	3185	3035	0.00	618.88	0.00	0.00
2	A_1g	1035	986	0.00	66.23	0.00	0.00
3	A_2u	3148	3000	0.00	0.00	0.73	0.84
4	A_2u	928	884	0.00	0.00	0.75	0.86
5	E_g	1129	1076	0.00	0.15	0.75	0.86
5	E_g	1129	1076	0.00	0.15	0.75	0.86
6	E_g	931	887	0.00	26.90	0.75	0.86
6	E_g	931	887	0.00	26.90	0.75	0.86
7	E_u	1138	1084	0.00	0.00	0.75	0.86
7	E_u	1138	1084	0.00	0.00	0.72	0.83
8	E_u	573	546	0.00	0.00	0.75	0.86
8	E_u	573	546	0.00	0.00	0.53	0.69
9	T_1g	1117	1065	0.00	0.00	0.64	0.78
9	T_1g	1117	1065	0.00	0.00	0.57	0.72
9	T_1g	1117	1065	0.00	0.00	0.63	0.78
10	T_1u	3168	3018	105.19	0.00	0.74	0.85
10	T_1u	3168	3018	105.19	0.00	0.65	0.79
10	T_1u	3168	3018	105.19	0.00	0.56	0.71
11	T_1u	1281	1220	5.54	0.00	0.70	0.83
11	T_1u	1281	1220	5.54	0.00	0.70	0.82
11	T_1u	1281	1220	5.54	0.00	0.38	0.55
12	T_1u	872	831	11.11	0.00	0.70	0.82
12	T_1u	872	831	11.11	0.00	0.75	0.86
12	T_1u	872	831	11.11	0.00	0.43	0.61
13	T_2g	3159	3010	0.00	217.48	0.75	0.86
13	T_2g	3159	3010	0.00	217.48	0.75	0.86
13	T_2g	3159	3010	0.00	217.48	0.75	0.86
14	T_2g	1138	1085	0.00	7.80	0.75	0.86
14	T_2g	1138	1085	0.00	7.80	0.75	0.86
14	T_2g	1138	1085	0.00	7.80	0.75	0.86
15	T_2g	813	775	0.00	2.40	0.75	0.86
15	T_2g	813	775	0.00	2.40	0.75	0.86
15	T_2g	813	775	0.00	2.40	0.75	0.86
16	T_2g	489	466	0.00	2.03	0.75	0.86
16	T_2g	489	466	0.00	2.03	0.75	0.86
16	T_2g	489	466	0.00	2.03	0.75	0.86
17	T_2u	1061	1011	0.00	0.00	0.70	0.83
17	T_2u	1061	1011	0.00	0.00	0.75	0.86
17	T_2u	1061	1011	0.00	0.00	0.63	0.78
18	T_2u	846	806	0.00	0.00	0.75	0.00
18	T_2u	846	806	0.00	0.00	0.00	0.00
18	T_2u	846	806	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28834.5 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 27470.7 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 MP2=FULL/TZVP

A	B	C
0.11270	0.11270	0.11270

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.782	0.782	0.782
C2	-0.782	0.782	0.782
C3	0.782	0.782	-0.782
C4	-0.782	0.782	-0.782
C5	0.782	-0.782	0.782
C6	-0.782	-0.782	0.782
C7	0.782	-0.782	-0.782
C8	-0.782	-0.782	-0.782
H9	1.410	1.410	1.410
H10	-1.410	1.410	1.410
H11	1.410	1.410	-1.410
H12	-1.410	1.410	-1.410
H13	1.410	-1.410	1.410
H14	-1.410	-1.410	1.410
H15	1.410	-1.410	-1.410
H16	-1.410	-1.410	-1.410

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5647	1.5647	2.2129	1.5647	2.2129	2.2129	2.7102	1.0870	2.3652	2.3652	3.1633	2.3652	3.1633	3.1633	3.7972
C2	1.5647		2.2129	1.5647	2.2129	1.5647	2.7102	2.2129	2.3652	1.0870	3.1633	2.3652	3.1633	2.3652	3.7972	3.1633
C3	1.5647	2.2129		1.5647	2.2129	2.7102	1.5647	2.2129	2.3652	3.1633	1.0870	2.3652	3.1633	3.7972	2.3652	3.1633
C4	2.2129	1.5647	1.5647		2.7102	2.2129	2.2129	1.5647	3.1633	2.3652	2.3652	1.0870	3.7972	3.1633	3.1633	2.3652
C5	1.5647	2.2129	2.2129	2.7102		1.5647	1.5647	2.2129	2.3652	3.1633	3.1633	3.7972	1.0870	2.3652	2.3652	3.1633
C6	2.2129	1.5647	2.7102	2.2129	1.5647		2.2129	1.5647	3.1633	2.3652	3.7972	3.1633	2.3652	1.0870	3.1633	2.3652
C7	2.2129	2.7102	1.5647	2.2129	1.5647	2.2129		1.5647	3.1633	3.7972	2.3652	3.1633	2.3652	3.1633	1.0870	2.3652
C8	2.7102	2.2129	2.2129	1.5647	2.2129	1.5647	1.5647		3.7972	3.1633	3.1633	2.3652	3.1633	2.3652	2.3652	1.0870
H9	1.0870	2.3652	2.3652	3.1633	2.3652	3.1633	3.1633	3.7972		2.8199	2.8199	3.9879	2.8199	3.9879	3.9879	4.8842
H10	2.3652	1.0870	3.1633	2.3652	3.1633	2.3652	3.7972	3.1633	2.8199		3.9879	2.8199	3.9879	2.8199	4.8842	3.9879
H11	2.3652	3.1633	1.0870	2.3652	3.1633	3.7972	2.3652	3.1633	2.8199	3.9879		2.8199	3.9879	4.8842	2.8199	3.9879
H12	3.1633	2.3652	2.3652	1.0870	3.7972	3.1633	3.1633	2.3652	3.9879	2.8199	2.8199		4.8842	3.9879	3.9879	2.8199
H13	2.3652	3.1633	3.1633	3.7972	1.0870	2.3652	2.3652	3.1633	2.8199	3.9879	3.9879	4.8842		2.8199	2.8199	3.9879
H14	3.1633	2.3652	3.7972	3.1633	2.3652	1.0870	3.1633	2.3652	3.9879	2.8199	4.8842	3.9879	2.8199		3.9879	2.8199
H15	3.1633	3.7972	2.3652	3.1633	2.3652	3.1633	1.0870	2.3652	3.9879	4.8842	2.8199	3.9879	2.8199	3.9879		2.8199
H16	3.7972	3.1633	3.1633	2.3652	3.1633	2.3652	2.3652	1.0870	4.8842	3.9879	3.9879	2.8199	3.9879	2.8199	2.8199

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: MP2=FULL/TZVP

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: MP2=FULL/TZVP

States and conformations

All results from a given calculation for C₈H₈ (cubane)