CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-308.885288
Energy at 298.15K	-308.895184
HF Energy	-308.649840
Nuclear repulsion energy	363.080570

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 B2PLYP/6-31G

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	3198	3198	0.00	462.73	0.00	0.00
2	A_1g	1006	1006	0.00	65.13	0.00	0.00
3	A_2u	3155	3155	0.00	0.00	0.60	0.75
4	A_2u	1012	1012	0.00	0.00	0.00	0.00
5	E_g	1123	1123	0.00	2.21	0.75	0.86
5	E_g	1123	1123	0.00	2.21	0.75	0.86
6	E_g	926	926	0.00	36.83	0.75	0.86
6	E_g	926	926	0.00	36.83	0.75	0.86
7	E_u	1155	1155	0.00	0.00	0.00	0.00
7	E_u	1155	1155	0.00	0.00	0.00	0.00
8	E_u	587	587	0.00	0.00	0.00	0.00
8	E_u	587	587	0.00	0.00	0.00	0.00
9	T_1g	1182	1182	0.00	0.00	0.00	0.00
9	T_1g	1182	1182	0.00	0.00	0.00	0.00
9	T_1g	1182	1182	0.00	0.00	0.00	0.00
10	T_1u	3175	3175	114.41	0.00	0.00	0.00
10	T_1u	3175	3175	114.41	0.00	0.00	0.00
10	T_1u	3175	3175	114.41	0.00	0.00	0.00
11	T_1u	1277	1277	4.90	0.00	0.00	0.00
11	T_1u	1277	1277	4.90	0.00	0.00	0.00
11	T_1u	1277	1277	4.90	0.00	0.00	0.00
12	T_1u	856	856	10.48	0.00	0.00	0.00
12	T_1u	856	856	10.48	0.00	0.00	0.00
12	T_1u	856	856	10.48	0.00	0.00	0.00
13	T_2g	3165	3165	0.00	210.59	0.75	0.86
13	T_2g	3165	3165	0.00	210.59	0.75	0.86
13	T_2g	3165	3165	0.00	210.59	0.75	0.86
14	T_2g	1216	1216	0.00	13.69	0.75	0.86
14	T_2g	1216	1216	0.00	13.69	0.75	0.86
14	T_2g	1216	1216	0.00	13.69	0.75	0.86
15	T_2g	826	826	0.00	7.95	0.75	0.86
15	T_2g	826	826	0.00	7.95	0.75	0.86
15	T_2g	826	826	0.00	7.95	0.75	0.86
16	T_2g	662	662	0.00	1.39	0.75	0.86
16	T_2g	662	662	0.00	1.39	0.75	0.86
16	T_2g	662	662	0.00	1.39	0.75	0.86
17	T_2u	1073	1073	0.00	0.00	0.00	0.00
17	T_2u	1073	1073	0.00	0.00	0.00	0.00
17	T_2u	1073	1073	0.00	0.00	0.00	0.00
18	T_2u	841	841	0.00	0.00	0.00	0.00
18	T_2u	841	841	0.00	0.00	0.00	0.00
18	T_2u	841	841	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29383.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29383.0 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 B2PLYP/6-31G

A	B	C
0.10951	0.10951	0.10951

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.795	0.795	0.795
C2	-0.795	0.795	0.795
C3	0.795	0.795	-0.795
C4	-0.795	0.795	-0.795
C5	0.795	-0.795	0.795
C6	-0.795	-0.795	0.795
C7	0.795	-0.795	-0.795
C8	-0.795	-0.795	-0.795
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		1.5895	1.5895	2.2479	1.5895	2.2479	2.2479	2.7531	1.0887	2.3896	2.3896	3.1992	2.3896	3.1992	3.1992	3.8418
C2	1.5895		2.2479	1.5895	2.2479	1.5895	2.7531	2.2479	2.3896	1.0887	3.1992	2.3896	3.1992	2.3896	3.8418	3.1992
C3	1.5895	2.2479		1.5895	2.2479	2.7531	1.5895	2.2479	2.3896	3.1992	1.0887	2.3896	3.1992	3.8418	2.3896	3.1992
C4	2.2479	1.5895	1.5895		2.7531	2.2479	2.2479	1.5895	3.1992	2.3896	2.3896	1.0887	3.8418	3.1992	3.1992	2.3896
C5	1.5895	2.2479	2.2479	2.7531		1.5895	1.5895	2.2479	2.3896	3.1992	3.1992	3.8418	1.0887	2.3896	2.3896	3.1992
C6	2.2479	1.5895	2.7531	2.2479	1.5895		2.2479	1.5895	3.1992	2.3896	3.8418	3.1992	2.3896	1.0887	3.1992	2.3896
C7	2.2479	2.7531	1.5895	2.2479	1.5895	2.2479		1.5895	3.1992	3.8418	2.3896	3.1992	2.3896	3.1992	1.0887	2.3896
C8	2.7531	2.2479	2.2479	1.5895	2.2479	1.5895	1.5895		3.8418	3.1992	3.1992	2.3896	3.1992	2.3896	2.3896	1.0887
H9	1.0887	2.3896	2.3896	3.1992	2.3896	3.1992	3.1992	3.8418		2.8467	2.8467	4.0258	2.8467	4.0258	4.0258	4.9306
H10	2.3896	1.0887	3.1992	2.3896	3.1992	2.3896	3.8418	3.1992	2.8467		4.0258	2.8467	4.0258	2.8467	4.9306	4.0258
H11	2.3896	3.1992	1.0887	2.3896	3.1992	3.8418	2.3896	3.1992	2.8467	4.0258		2.8467	4.0258	4.9306	2.8467	4.0258
H12	3.1992	2.3896	2.3896	1.0887	3.8418	3.1992	3.1992	2.3896	4.0258	2.8467	2.8467		4.9306	4.0258	4.0258	2.8467
H13	2.3896	3.1992	3.1992	3.8418	1.0887	2.3896	2.3896	3.1992	2.8467	4.0258	4.0258	4.9306		2.8467	2.8467	4.0258
H14	3.1992	2.3896	3.8418	3.1992	2.3896	1.0887	3.1992	2.3896	4.0258	2.8467	4.9306	4.0258	2.8467		4.0258	2.8467
H15	3.1992	3.8418	2.3896	3.1992	2.3896	3.1992	1.0887	2.3896	4.0258	4.9306	2.8467	4.0258	2.8467	4.0258		2.8467
H16	3.8418	3.1992	3.1992	2.3896	3.1992	2.3896	2.3896	1.0887	4.9306	4.0258	4.0258	2.8467	4.0258	2.8467	2.8467

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
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.131
2	C	-0.131
3	C	-0.131
4	C	-0.131
5	C	-0.131
6	C	-0.131
7	C	-0.131
8	C	-0.131
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.131
14	H	0.131
15	H	0.131
16	H	0.131

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.946	0.000	0.000
y	0.000	-46.946	0.000
z	0.000	0.000	-46.946

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.776	0.000	0.000
y	0.000	9.776	0.000
z	0.000	0.000	9.777

<r²> (average value of r²) Å²

<r²>	168.900
(<r²>)^1/2	12.996

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B2PLYP/6-31G

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: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₈H₈ (cubane)