CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-308.483901
Energy at 298.15K	-308.493847
HF Energy	-307.412997
Nuclear repulsion energy	365.251563

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/cc-pVDZ

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	3178	3027	0.00	564.38	0.00	0.00
2	A_1g	1033	984	0.00	55.28	0.00	0.00
3	A_2u	3143	2993	0.00	0.00	0.25	0.40
4	A_2u	1012	964	0.00	0.00	0.00	0.00
5	E_g	1124	1070	0.00	0.03	0.75	0.86
5	E_g	1124	1070	0.00	0.03	0.75	0.86
6	E_g	919	875	0.00	31.66	0.75	0.86
6	E_g	919	875	0.00	31.66	0.75	0.86
7	E_u	1147	1093	0.00	0.00	0.00	0.00
7	E_u	1147	1093	0.00	0.00	0.00	0.00
8	E_u	608	579	0.00	0.00	0.63	0.77
8	E_u	608	579	0.00	0.00	0.00	0.00
9	T_1g	1146	1091	0.00	0.00	0.00	0.00
9	T_1g	1146	1091	0.00	0.00	0.00	0.00
9	T_1g	1146	1091	0.00	0.00	0.00	0.00
10	T_1u	3160	3010	96.16	0.00	0.65	0.79
10	T_1u	3160	3010	96.16	0.00	0.54	0.70
10	T_1u	3160	3010	96.16	0.00	0.67	0.81
11	T_1u	1265	1205	4.28	0.00	0.62	0.77
11	T_1u	1265	1205	4.28	0.00	0.00	0.00
11	T_1u	1265	1205	4.28	0.00	0.67	0.80
12	T_1u	870	829	8.53	0.00	0.00	0.00
12	T_1u	870	829	8.53	0.00	0.00	0.00
12	T_1u	870	829	8.53	0.00	0.00	0.00
13	T_2g	3153	3003	0.00	236.49	0.75	0.86
13	T_2g	3153	3003	0.00	236.49	0.75	0.86
13	T_2g	3153	3003	0.00	236.49	0.75	0.86
14	T_2g	1217	1159	0.00	9.79	0.75	0.86
14	T_2g	1217	1159	0.00	9.79	0.75	0.86
14	T_2g	1217	1159	0.00	9.79	0.75	0.86
15	T_2g	833	794	0.00	6.18	0.75	0.86
15	T_2g	833	794	0.00	6.18	0.75	0.86
15	T_2g	833	794	0.00	6.18	0.75	0.86
16	T_2g	655	624	0.00	0.68	0.75	0.86
16	T_2g	655	624	0.00	0.68	0.75	0.86
16	T_2g	655	624	0.00	0.68	0.75	0.86
17	T_2u	1074	1023	0.00	0.00	0.64	0.78
17	T_2u	1074	1023	0.00	0.00	0.72	0.84
17	T_2u	1074	1023	0.00	0.00	0.74	0.85
18	T_2u	834	794	0.00	0.00	0.75	0.86
18	T_2u	834	794	0.00	0.00	0.75	0.86
18	T_2u	834	794	0.00	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 29288.3 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 27897.1 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/cc-pVDZ

A	B	C
0.11096	0.11096	0.11096

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	0.788	0.788
C2	-0.788	0.788	0.788
C3	0.788	0.788	-0.788
C4	-0.788	0.788	-0.788
C5	0.788	-0.788	0.788
C6	-0.788	-0.788	0.788
C7	0.788	-0.788	-0.788
C8	-0.788	-0.788	-0.788
H9	1.423	1.423	1.423
H10	-1.423	1.423	1.423
H11	1.423	1.423	-1.423
H12	-1.423	1.423	-1.423
H13	1.423	-1.423	1.423
H14	-1.423	-1.423	1.423
H15	1.423	-1.423	-1.423
H16	-1.423	-1.423	-1.423

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5762	1.5762	2.2291	1.5762	2.2291	2.2291	2.7301	1.1004	2.3871	2.3871	3.1915	2.3871	3.1915	3.1915	3.8305
C2	1.5762		2.2291	1.5762	2.2291	1.5762	2.7301	2.2291	2.3871	1.1004	3.1915	2.3871	3.1915	2.3871	3.8305	3.1915
C3	1.5762	2.2291		1.5762	2.2291	2.7301	1.5762	2.2291	2.3871	3.1915	1.1004	2.3871	3.1915	3.8305	2.3871	3.1915
C4	2.2291	1.5762	1.5762		2.7301	2.2291	2.2291	1.5762	3.1915	2.3871	2.3871	1.1004	3.8305	3.1915	3.1915	2.3871
C5	1.5762	2.2291	2.2291	2.7301		1.5762	1.5762	2.2291	2.3871	3.1915	3.1915	3.8305	1.1004	2.3871	2.3871	3.1915
C6	2.2291	1.5762	2.7301	2.2291	1.5762		2.2291	1.5762	3.1915	2.3871	3.8305	3.1915	2.3871	1.1004	3.1915	2.3871
C7	2.2291	2.7301	1.5762	2.2291	1.5762	2.2291		1.5762	3.1915	3.8305	2.3871	3.1915	2.3871	3.1915	1.1004	2.3871
C8	2.7301	2.2291	2.2291	1.5762	2.2291	1.5762	1.5762		3.8305	3.1915	3.1915	2.3871	3.1915	2.3871	2.3871	1.1004
H9	1.1004	2.3871	2.3871	3.1915	2.3871	3.1915	3.1915	3.8305		2.8469	2.8469	4.0261	2.8469	4.0261	4.0261	4.9309
H10	2.3871	1.1004	3.1915	2.3871	3.1915	2.3871	3.8305	3.1915	2.8469		4.0261	2.8469	4.0261	2.8469	4.9309	4.0261
H11	2.3871	3.1915	1.1004	2.3871	3.1915	3.8305	2.3871	3.1915	2.8469	4.0261		2.8469	4.0261	4.9309	2.8469	4.0261
H12	3.1915	2.3871	2.3871	1.1004	3.8305	3.1915	3.1915	2.3871	4.0261	2.8469	2.8469		4.9309	4.0261	4.0261	2.8469
H13	2.3871	3.1915	3.1915	3.8305	1.1004	2.3871	2.3871	3.1915	2.8469	4.0261	4.0261	4.9309		2.8469	2.8469	4.0261
H14	3.1915	2.3871	3.8305	3.1915	2.3871	1.1004	3.1915	2.3871	4.0261	2.8469	4.9309	4.0261	2.8469		4.0261	2.8469
H15	3.1915	3.8305	2.3871	3.1915	2.3871	3.1915	1.1004	2.3871	4.0261	4.9309	2.8469	4.0261	2.8469	4.0261		2.8469
H16	3.8305	3.1915	3.1915	2.3871	3.1915	2.3871	2.3871	1.1004	4.9309	4.0261	4.0261	2.8469	4.0261	2.8469	2.8469

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/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)