CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-308.528764
Energy at 298.15K	-308.538608
HF Energy	-307.422150
Nuclear repulsion energy	364.667228

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/aug-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	3168	3038	0.00	725.24	0.00	0.00
2	A_1g	1019	978	0.00	83.00	0.00	0.00
3	A_2u	3131	3002	0.00	0.00	0.60	0.75
4	A_2u	974	934	0.00	0.00	0.57	0.72
5	E_g	1105	1059	0.00	0.45	0.75	0.86
5	E_g	1105	1059	0.00	0.45	0.75	0.86
6	E_g	912	875	0.00	21.08	0.75	0.86
6	E_g	912	875	0.00	21.08	0.75	0.86
7	E_u	1130	1084	0.00	0.00	0.51	0.67
7	E_u	1130	1084	0.00	0.00	0.39	0.56
8	E_u	584	560	0.00	0.00	0.19	0.33
8	E_u	584	560	0.00	0.00	0.73	0.84
9	T_1g	1137	1090	0.00	0.00	0.63	0.78
9	T_1g	1137	1090	0.00	0.00	0.75	0.86
9	T_1g	1137	1090	0.00	0.00	0.75	0.86
10	T_1u	3150	3021	109.62	0.00	0.74	0.85
10	T_1u	3150	3021	109.62	0.00	0.68	0.81
10	T_1u	3150	3021	109.62	0.00	0.74	0.85
11	T_1u	1247	1196	3.72	0.00	0.00	0.00
11	T_1u	1247	1196	3.72	0.00	0.66	0.80
11	T_1u	1247	1196	3.72	0.00	0.00	0.00
12	T_1u	862	827	10.41	0.00	0.75	0.86
12	T_1u	862	827	10.41	0.00	0.72	0.84
12	T_1u	862	827	10.41	0.00	0.75	0.86
13	T_2g	3141	3012	0.00	237.90	0.75	0.86
13	T_2g	3141	3012	0.00	237.90	0.75	0.86
13	T_2g	3141	3012	0.00	237.90	0.75	0.86
14	T_2g	1190	1141	0.00	6.48	0.75	0.86
14	T_2g	1190	1141	0.00	6.48	0.75	0.86
14	T_2g	1190	1141	0.00	6.48	0.75	0.86
15	T_2g	819	785	0.00	1.18	0.75	0.86
15	T_2g	819	785	0.00	1.18	0.75	0.86
15	T_2g	819	785	0.00	1.18	0.75	0.86
16	T_2g	643	617	0.00	0.70	0.75	0.86
16	T_2g	643	617	0.00	0.70	0.75	0.86
16	T_2g	643	617	0.00	0.70	0.75	0.86
17	T_2u	1050	1007	0.00	0.00	0.00	0.00
17	T_2u	1050	1007	0.00	0.00	0.75	0.00
17	T_2u	1050	1007	0.00	0.00	0.74	0.85
18	T_2u	825	792	0.00	0.00	0.75	0.86
18	T_2u	825	792	0.00	0.00	0.64	0.78
18	T_2u	825	792	0.00	0.00	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 28971.5 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 27783.6 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/aug-cc-pVDZ

A	B	C
0.11058	0.11058	0.11058

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

Geometric Data calculated at MP2/aug-cc-pVDZ

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	1.424	1.424	1.424
H10	-1.424	1.424	1.424
H11	1.424	1.424	-1.424
H12	-1.424	1.424	-1.424
H13	1.424	-1.424	1.424
H14	-1.424	-1.424	1.424
H15	1.424	-1.424	-1.424
H16	-1.424	-1.424	-1.424

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5795	1.5795	2.2338	1.5795	2.2338	2.2338	2.7358	1.0985	2.3885	2.3885	3.1943	2.3885	3.1943	3.1943	3.8343
C2	1.5795		2.2338	1.5795	2.2338	1.5795	2.7358	2.2338	2.3885	1.0985	3.1943	2.3885	3.1943	2.3885	3.8343	3.1943
C3	1.5795	2.2338		1.5795	2.2338	2.7358	1.5795	2.2338	2.3885	3.1943	1.0985	2.3885	3.1943	3.8343	2.3885	3.1943
C4	2.2338	1.5795	1.5795		2.7358	2.2338	2.2338	1.5795	3.1943	2.3885	2.3885	1.0985	3.8343	3.1943	3.1943	2.3885
C5	1.5795	2.2338	2.2338	2.7358		1.5795	1.5795	2.2338	2.3885	3.1943	3.1943	3.8343	1.0985	2.3885	2.3885	3.1943
C6	2.2338	1.5795	2.7358	2.2338	1.5795		2.2338	1.5795	3.1943	2.3885	3.8343	3.1943	2.3885	1.0985	3.1943	2.3885
C7	2.2338	2.7358	1.5795	2.2338	1.5795	2.2338		1.5795	3.1943	3.8343	2.3885	3.1943	2.3885	3.1943	1.0985	2.3885
C8	2.7358	2.2338	2.2338	1.5795	2.2338	1.5795	1.5795		3.8343	3.1943	3.1943	2.3885	3.1943	2.3885	2.3885	1.0985
H9	1.0985	2.3885	2.3885	3.1943	2.3885	3.1943	3.1943	3.8343		2.8479	2.8479	4.0275	2.8479	4.0275	4.0275	4.9327
H10	2.3885	1.0985	3.1943	2.3885	3.1943	2.3885	3.8343	3.1943	2.8479		4.0275	2.8479	4.0275	2.8479	4.9327	4.0275
H11	2.3885	3.1943	1.0985	2.3885	3.1943	3.8343	2.3885	3.1943	2.8479	4.0275		2.8479	4.0275	4.9327	2.8479	4.0275
H12	3.1943	2.3885	2.3885	1.0985	3.8343	3.1943	3.1943	2.3885	4.0275	2.8479	2.8479		4.9327	4.0275	4.0275	2.8479
H13	2.3885	3.1943	3.1943	3.8343	1.0985	2.3885	2.3885	3.1943	2.8479	4.0275	4.0275	4.9327		2.8479	2.8479	4.0275
H14	3.1943	2.3885	3.8343	3.1943	2.3885	1.0985	3.1943	2.3885	4.0275	2.8479	4.9327	4.0275	2.8479		4.0275	2.8479
H15	3.1943	3.8343	2.3885	3.1943	2.3885	3.1943	1.0985	2.3885	4.0275	4.9327	2.8479	4.0275	2.8479	4.0275		2.8479
H16	3.8343	3.1943	3.1943	2.3885	3.1943	2.3885	2.3885	1.0985	4.9327	4.0275	4.0275	2.8479	4.0275	2.8479	2.8479

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/aug-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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)