CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-304.205885
Energy at 298.15K	-304.215996
HF Energy	-303.772167
Nuclear repulsion energy	361.928622

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/STO-3G

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	3489	3042	0.00	176.00	0.00	0.00
2	A_1g	1115	972	0.00	31.12	0.00	0.00
3	A_2u	3453	3011	0.00	0.00	0.00	0.00
4	A_2u	1156	1008	0.00	0.00	0.00	0.00
5	E_g	1279	1115	0.00	0.27	0.75	0.86
5	E_g	1279	1115	0.00	0.27	0.75	0.86
6	E_g	1021	890	0.00	38.03	0.75	0.86
6	E_g	1021	890	0.00	38.03	0.75	0.86
7	E_u	1296	1130	0.00	0.00	0.00	0.00
7	E_u	1296	1130	0.00	0.00	0.00	0.00
8	E_u	696	607	0.00	0.00	0.00	0.00
8	E_u	696	607	0.00	0.00	0.00	0.00
9	T_1g	1273	1110	0.00	0.00	0.00	0.00
9	T_1g	1273	1110	0.00	0.00	0.00	0.00
9	T_1g	1273	1110	0.00	0.00	0.00	0.00
10	T_1u	3473	3028	4.96	0.00	0.00	0.00
10	T_1u	3473	3028	4.96	0.00	0.00	0.00
10	T_1u	3473	3028	4.96	0.00	0.00	0.00
11	T_1u	1416	1235	1.07	0.00	0.00	0.00
11	T_1u	1416	1235	1.07	0.00	0.00	0.00
11	T_1u	1416	1235	1.07	0.00	0.00	0.00
12	T_1u	959	836	0.02	0.00	0.00	0.00
12	T_1u	959	836	0.02	0.00	0.00	0.00
12	T_1u	959	836	0.02	0.00	0.00	0.00
13	T_2g	3463	3020	0.00	87.96	0.75	0.86
13	T_2g	3463	3020	0.00	87.96	0.75	0.86
13	T_2g	3463	3020	0.00	87.96	0.75	0.86
14	T_2g	1413	1232	0.00	12.86	0.75	0.86
14	T_2g	1413	1232	0.00	12.86	0.75	0.86
14	T_2g	1413	1232	0.00	12.86	0.75	0.86
15	T_2g	947	826	0.00	9.43	0.75	0.86
15	T_2g	947	826	0.00	9.43	0.75	0.86
15	T_2g	947	826	0.00	9.43	0.75	0.86
16	T_2g	773	674	0.00	1.08	0.75	0.86
16	T_2g	773	674	0.00	1.08	0.75	0.86
16	T_2g	773	674	0.00	1.08	0.75	0.86
17	T_2u	1264	1102	0.00	0.00	0.00	0.00
17	T_2u	1264	1102	0.00	0.00	0.00	0.00
17	T_2u	1264	1102	0.00	0.00	0.00	0.00
18	T_2u	966	842	0.00	0.00	0.00	0.00
18	T_2u	966	842	0.00	0.00	0.00	0.00
18	T_2u	966	842	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 32817.9 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 28613.9 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 MP2/STO-3G

A	B	C
0.10892	0.10892	0.10892

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

Geometric Data calculated at MP2/STO-3G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.796	0.796	0.796
C2	-0.796	0.796	0.796
C3	0.796	0.796	-0.796
C4	-0.796	0.796	-0.796
C5	0.796	-0.796	0.796
C6	-0.796	-0.796	0.796
C7	0.796	-0.796	-0.796
C8	-0.796	-0.796	-0.796
H9	1.434	1.434	1.434
H10	-1.434	1.434	1.434
H11	1.434	1.434	-1.434
H12	-1.434	1.434	-1.434
H13	1.434	-1.434	1.434
H14	-1.434	-1.434	1.434
H15	1.434	-1.434	-1.434
H16	-1.434	-1.434	-1.434

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5917	1.5917	2.2509	1.5917	2.2509	2.2509	2.7568	1.1059	2.4060	2.4060	3.2179	2.4060	3.2179	3.2179	3.8627
C2	1.5917		2.2509	1.5917	2.2509	1.5917	2.7568	2.2509	2.4060	1.1059	3.2179	2.4060	3.2179	2.4060	3.8627	3.2179
C3	1.5917	2.2509		1.5917	2.2509	2.7568	1.5917	2.2509	2.4060	3.2179	1.1059	2.4060	3.2179	3.8627	2.4060	3.2179
C4	2.2509	1.5917	1.5917		2.7568	2.2509	2.2509	1.5917	3.2179	2.4060	2.4060	1.1059	3.8627	3.2179	3.2179	2.4060
C5	1.5917	2.2509	2.2509	2.7568		1.5917	1.5917	2.2509	2.4060	3.2179	3.2179	3.8627	1.1059	2.4060	2.4060	3.2179
C6	2.2509	1.5917	2.7568	2.2509	1.5917		2.2509	1.5917	3.2179	2.4060	3.8627	3.2179	2.4060	1.1059	3.2179	2.4060
C7	2.2509	2.7568	1.5917	2.2509	1.5917	2.2509		1.5917	3.2179	3.8627	2.4060	3.2179	2.4060	3.2179	1.1059	2.4060
C8	2.7568	2.2509	2.2509	1.5917	2.2509	1.5917	1.5917		3.8627	3.2179	3.2179	2.4060	3.2179	2.4060	2.4060	1.1059
H9	1.1059	2.4060	2.4060	3.2179	2.4060	3.2179	3.2179	3.8627		2.8686	2.8686	4.0568	2.8686	4.0568	4.0568	4.9686
H10	2.4060	1.1059	3.2179	2.4060	3.2179	2.4060	3.8627	3.2179	2.8686		4.0568	2.8686	4.0568	2.8686	4.9686	4.0568
H11	2.4060	3.2179	1.1059	2.4060	3.2179	3.8627	2.4060	3.2179	2.8686	4.0568		2.8686	4.0568	4.9686	2.8686	4.0568
H12	3.2179	2.4060	2.4060	1.1059	3.8627	3.2179	3.2179	2.4060	4.0568	2.8686	2.8686		4.9686	4.0568	4.0568	2.8686
H13	2.4060	3.2179	3.2179	3.8627	1.1059	2.4060	2.4060	3.2179	2.8686	4.0568	4.0568	4.9686		2.8686	2.8686	4.0568
H14	3.2179	2.4060	3.8627	3.2179	2.4060	1.1059	3.2179	2.4060	4.0568	2.8686	4.9686	4.0568	2.8686		4.0568	2.8686
H15	3.2179	3.8627	2.4060	3.2179	2.4060	3.2179	1.1059	2.4060	4.0568	4.9686	2.8686	4.0568	2.8686	4.0568		2.8686
H16	3.8627	3.2179	3.2179	2.4060	3.2179	2.4060	2.4060	1.1059	4.9686	4.0568	4.0568	2.8686	4.0568	2.8686	2.8686

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/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₈H₈ (cubane)