CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-49.322078
Energy at 298.15K	-49.331992
HF Energy	-48.358569
Nuclear repulsion energy	183.176556

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/CEP-31G*

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	3155	2995	0.00	403.13	0.00	0.00
2	A_1g	1031	979	0.00	65.28	0.00	0.00
3	A_2u	3106	2949	0.00	0.00	0.20	0.33
4	A_2u	1021	969	0.00	0.00	0.20	0.34
5	E_g	1146	1088	0.00	4.01	0.75	0.86
5	E_g	1146	1088	0.00	4.01	0.75	0.86
6	E_g	930	883	0.00	19.80	0.75	0.86
6	E_g	930	883	0.00	19.80	0.75	0.86
7	E_u	1131	1074	0.00	0.00	0.36	0.53
7	E_u	1131	1074	0.00	0.00	0.59	0.74
8	E_u	610	580	0.00	0.00	0.00	0.00
8	E_u	610	580	0.00	0.00	0.00	0.00
9	T_1g	1143	1085	0.00	0.00	0.74	0.85
9	T_1g	1143	1085	0.00	0.00	0.69	0.82
9	T_1g	1143	1085	0.00	0.00	0.74	0.85
10	T_1u	3135	2977	102.54	0.00	0.74	0.85
10	T_1u	3135	2977	102.54	0.00	0.74	0.85
10	T_1u	3135	2977	102.54	0.00	0.75	0.86
11	T_1u	1275	1211	4.74	0.00	0.00	0.00
11	T_1u	1275	1211	4.74	0.00	0.00	0.00
11	T_1u	1275	1211	4.74	0.00	0.00	0.00
12	T_1u	876	832	15.79	0.00	0.55	0.71
12	T_1u	876	832	15.79	0.00	0.54	0.71
12	T_1u	876	832	15.79	0.00	0.67	0.00
13	T_2g	3123	2965	0.00	126.38	0.75	0.86
13	T_2g	3123	2965	0.00	126.38	0.75	0.86
13	T_2g	3123	2965	0.00	126.38	0.75	0.86
14	T_2g	1225	1163	0.00	3.88	0.75	0.86
14	T_2g	1225	1163	0.00	3.88	0.75	0.86
14	T_2g	1225	1163	0.00	3.88	0.75	0.86
15	T_2g	835	793	0.00	3.72	0.75	0.86
15	T_2g	835	793	0.00	3.72	0.75	0.86
15	T_2g	835	793	0.00	3.72	0.75	0.86
16	T_2g	659	625	0.00	5.72	0.75	0.86
16	T_2g	659	625	0.00	5.72	0.75	0.86
16	T_2g	659	625	0.00	5.72	0.75	0.86
17	T_2u	1095	1040	0.00	0.00	0.74	0.85
17	T_2u	1095	1040	0.00	0.00	0.28	0.43
17	T_2u	1095	1040	0.00	0.00	0.68	0.81
18	T_2u	842	800	0.00	0.00	0.00	0.00
18	T_2u	842	800	0.00	0.00	0.00	0.00
18	T_2u	842	800	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29283.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 27801.4 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/CEP-31G*

A	B	C
0.11032	0.11032	0.11032

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	0.790	0.790
C2	-0.790	0.790	0.790
C3	0.790	0.790	-0.790
C4	-0.790	0.790	-0.790
C5	0.790	-0.790	0.790
C6	-0.790	-0.790	0.790
C7	0.790	-0.790	-0.790
C8	-0.790	-0.790	-0.790
H9	1.427	1.427	1.427
H10	-1.427	1.427	1.427
H11	1.427	1.427	-1.427
H12	-1.427	1.427	-1.427
H13	1.427	-1.427	1.427
H14	-1.427	-1.427	1.427
H15	1.427	-1.427	-1.427
H16	-1.427	-1.427	-1.427

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5810	1.5810	2.2358	1.5810	2.2358	2.2358	2.7383	1.1023	2.3931	2.3931	3.1998	2.3931	3.1998	3.1998	3.8407
C2	1.5810		2.2358	1.5810	2.2358	1.5810	2.7383	2.2358	2.3931	1.1023	3.1998	2.3931	3.1998	2.3931	3.8407	3.1998
C3	1.5810	2.2358		1.5810	2.2358	2.7383	1.5810	2.2358	2.3931	3.1998	1.1023	2.3931	3.1998	3.8407	2.3931	3.1998
C4	2.2358	1.5810	1.5810		2.7383	2.2358	2.2358	1.5810	3.1998	2.3931	2.3931	1.1023	3.8407	3.1998	3.1998	2.3931
C5	1.5810	2.2358	2.2358	2.7383		1.5810	1.5810	2.2358	2.3931	3.1998	3.1998	3.8407	1.1023	2.3931	2.3931	3.1998
C6	2.2358	1.5810	2.7383	2.2358	1.5810		2.2358	1.5810	3.1998	2.3931	3.8407	3.1998	2.3931	1.1023	3.1998	2.3931
C7	2.2358	2.7383	1.5810	2.2358	1.5810	2.2358		1.5810	3.1998	3.8407	2.3931	3.1998	2.3931	3.1998	1.1023	2.3931
C8	2.7383	2.2358	2.2358	1.5810	2.2358	1.5810	1.5810		3.8407	3.1998	3.1998	2.3931	3.1998	2.3931	2.3931	1.1023
H9	1.1023	2.3931	2.3931	3.1998	2.3931	3.1998	3.1998	3.8407		2.8539	2.8539	4.0360	2.8539	4.0360	4.0360	4.9430
H10	2.3931	1.1023	3.1998	2.3931	3.1998	2.3931	3.8407	3.1998	2.8539		4.0360	2.8539	4.0360	2.8539	4.9430	4.0360
H11	2.3931	3.1998	1.1023	2.3931	3.1998	3.8407	2.3931	3.1998	2.8539	4.0360		2.8539	4.0360	4.9430	2.8539	4.0360
H12	3.1998	2.3931	2.3931	1.1023	3.8407	3.1998	3.1998	2.3931	4.0360	2.8539	2.8539		4.9430	4.0360	4.0360	2.8539
H13	2.3931	3.1998	3.1998	3.8407	1.1023	2.3931	2.3931	3.1998	2.8539	4.0360	4.0360	4.9430		2.8539	2.8539	4.0360
H14	3.1998	2.3931	3.8407	3.1998	2.3931	1.1023	3.1998	2.3931	4.0360	2.8539	4.9430	4.0360	2.8539		4.0360	2.8539
H15	3.1998	3.8407	2.3931	3.1998	2.3931	3.1998	1.1023	2.3931	4.0360	4.9430	2.8539	4.0360	2.8539	4.0360		2.8539
H16	3.8407	3.1998	3.1998	2.3931	3.1998	2.3931	2.3931	1.1023	4.9430	4.0360	4.0360	2.8539	4.0360	2.8539	2.8539

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/CEP-31G*

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/CEP-31G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)