CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-306.402572
Energy at 298.15K	-306.412423
HF Energy	-305.691825
Nuclear repulsion energy	360.160902

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/3-21G*

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	3213	3046	0.00	363.01	0.00	0.00
2	A_1g	987	935	0.00	55.27	0.00	0.00
3	A_2u	3167	3002	0.00	0.00	0.43	0.60
4	A_2u	1029	976	0.00	0.00	0.00	0.00
5	E_g	1136	1077	0.00	3.95	0.75	0.86
5	E_g	1136	1077	0.00	3.95	0.75	0.86
6	E_g	923	875	0.00	29.84	0.75	0.86
6	E_g	923	875	0.00	29.84	0.75	0.86
7	E_u	1132	1073	0.00	0.00	0.00	0.00
7	E_u	1132	1073	0.00	0.00	0.00	0.00
8	E_u	583	553	0.00	0.00	0.00	0.00
8	E_u	583	553	0.00	0.00	0.00	0.00
9	T_1g	1190	1128	0.00	0.00	0.00	0.00
9	T_1g	1190	1128	0.00	0.00	0.00	0.00
9	T_1g	1190	1128	0.00	0.00	0.00	0.00
10	T_1u	3189	3023	78.16	0.00	0.00	0.00
10	T_1u	3189	3023	78.16	0.00	0.00	0.00
10	T_1u	3189	3023	78.16	0.00	0.00	0.00
11	T_1u	1275	1209	6.72	0.00	0.00	0.00
11	T_1u	1275	1209	6.72	0.00	0.00	0.00
11	T_1u	1275	1209	6.72	0.00	0.00	0.00
12	T_1u	846	802	9.36	0.00	0.00	0.00
12	T_1u	846	802	9.36	0.00	0.00	0.00
12	T_1u	846	802	9.36	0.00	0.00	0.00
13	T_2g	3177	3012	0.00	171.76	0.75	0.86
13	T_2g	3177	3012	0.00	171.76	0.75	0.86
13	T_2g	3177	3012	0.00	171.76	0.75	0.86
14	T_2g	1208	1145	0.00	13.60	0.75	0.86
14	T_2g	1208	1145	0.00	13.60	0.75	0.86
14	T_2g	1208	1145	0.00	13.60	0.75	0.86
15	T_2g	819	776	0.00	7.63	0.75	0.86
15	T_2g	819	776	0.00	7.63	0.75	0.86
15	T_2g	819	776	0.00	7.63	0.75	0.86
16	T_2g	651	617	0.00	1.35	0.75	0.86
16	T_2g	651	617	0.00	1.35	0.75	0.86
16	T_2g	651	617	0.00	1.35	0.75	0.86
17	T_2u	1079	1023	0.00	0.00	0.00	0.00
17	T_2u	1079	1023	0.00	0.00	0.00	0.00
17	T_2u	1079	1023	0.00	0.00	0.00	0.00
18	T_2u	836	793	0.00	0.00	0.00	0.00
18	T_2u	836	793	0.00	0.00	0.00	0.00
18	T_2u	836	793	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29377.6 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 27849.9 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=FULL/3-21G*

A	B	C
0.10767	0.10767	0.10767

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.802	0.802	0.802
C2	-0.802	0.802	0.802
C3	0.802	0.802	-0.802
C4	-0.802	0.802	-0.802
C5	0.802	-0.802	0.802
C6	-0.802	-0.802	0.802
C7	0.802	-0.802	-0.802
C8	-0.802	-0.802	-0.802
H9	1.430	1.430	1.430
H10	-1.430	1.430	1.430
H11	1.430	1.430	-1.430
H12	-1.430	1.430	-1.430
H13	1.430	-1.430	1.430
H14	-1.430	-1.430	1.430
H15	1.430	-1.430	-1.430
H16	-1.430	-1.430	-1.430

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.6046	1.6046	2.2692	1.6046	2.2692	2.2692	2.7792	1.0875	2.4025	2.4025	3.2190	2.4025	3.2190	3.2190	3.8667
C2	1.6046		2.2692	1.6046	2.2692	1.6046	2.7792	2.2692	2.4025	1.0875	3.2190	2.4025	3.2190	2.4025	3.8667	3.2190
C3	1.6046	2.2692		1.6046	2.2692	2.7792	1.6046	2.2692	2.4025	3.2190	1.0875	2.4025	3.2190	3.8667	2.4025	3.2190
C4	2.2692	1.6046	1.6046		2.7792	2.2692	2.2692	1.6046	3.2190	2.4025	2.4025	1.0875	3.8667	3.2190	3.2190	2.4025
C5	1.6046	2.2692	2.2692	2.7792		1.6046	1.6046	2.2692	2.4025	3.2190	3.2190	3.8667	1.0875	2.4025	2.4025	3.2190
C6	2.2692	1.6046	2.7792	2.2692	1.6046		2.2692	1.6046	3.2190	2.4025	3.8667	3.2190	2.4025	1.0875	3.2190	2.4025
C7	2.2692	2.7792	1.6046	2.2692	1.6046	2.2692		1.6046	3.2190	3.8667	2.4025	3.2190	2.4025	3.2190	1.0875	2.4025
C8	2.7792	2.2692	2.2692	1.6046	2.2692	1.6046	1.6046		3.8667	3.2190	3.2190	2.4025	3.2190	2.4025	2.4025	1.0875
H9	1.0875	2.4025	2.4025	3.2190	2.4025	3.2190	3.2190	3.8667		2.8603	2.8603	4.0451	2.8603	4.0451	4.0451	4.9542
H10	2.4025	1.0875	3.2190	2.4025	3.2190	2.4025	3.8667	3.2190	2.8603		4.0451	2.8603	4.0451	2.8603	4.9542	4.0451
H11	2.4025	3.2190	1.0875	2.4025	3.2190	3.8667	2.4025	3.2190	2.8603	4.0451		2.8603	4.0451	4.9542	2.8603	4.0451
H12	3.2190	2.4025	2.4025	1.0875	3.8667	3.2190	3.2190	2.4025	4.0451	2.8603	2.8603		4.9542	4.0451	4.0451	2.8603
H13	2.4025	3.2190	3.2190	3.8667	1.0875	2.4025	2.4025	3.2190	2.8603	4.0451	4.0451	4.9542		2.8603	2.8603	4.0451
H14	3.2190	2.4025	3.8667	3.2190	2.4025	1.0875	3.2190	2.4025	4.0451	2.8603	4.9542	4.0451	2.8603		4.0451	2.8603
H15	3.2190	3.8667	2.4025	3.2190	2.4025	3.2190	1.0875	2.4025	4.0451	4.9542	2.8603	4.0451	2.8603	4.0451		2.8603
H16	3.8667	3.2190	3.2190	2.4025	3.2190	2.4025	2.4025	1.0875	4.9542	4.0451	4.0451	2.8603	4.0451	2.8603	2.8603

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/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₈H₈ (cubane)