CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G**

	hartrees
Energy at 0K	-309.258204
Energy at 298.15K	-309.268065
HF Energy	-309.258204
Nuclear repulsion energy	366.095973

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 B97D3/6-31G**

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	3092	3092	0.00	592.19	0.00	0.00
2	A_1g	993	993	0.00	49.77	0.00	0.00
3	A_2u	3054	3054	0.00	0.00	0.00	0.00
4	A_2u	1016	1016	0.00	0.00	0.00	0.00
5	E_g	1092	1092	0.00	2.22	0.75	0.86
5	E_g	1092	1092	0.00	2.22	0.75	0.86
6	E_g	904	904	0.00	39.65	0.75	0.86
6	E_g	904	904	0.00	39.65	0.75	0.86
7	E_u	1161	1161	0.00	0.00	0.00	0.00
7	E_u	1161	1161	0.00	0.00	0.00	0.00
8	E_u	611	611	0.00	0.00	0.00	0.00
8	E_u	611	611	0.00	0.00	0.00	0.00
9	T_1g	1133	1133	0.00	0.00	0.00	0.00
9	T_1g	1133	1133	0.00	0.00	0.00	0.00
9	T_1g	1133	1133	0.00	0.00	0.00	0.00
10	T_1u	3072	3072	171.52	0.00	0.00	0.00
10	T_1u	3072	3072	171.52	0.00	0.00	0.00
10	T_1u	3072	3072	171.52	0.00	0.00	0.00
11	T_1u	1249	1249	2.21	0.00	0.00	0.00
11	T_1u	1249	1249	2.21	0.00	0.00	0.00
11	T_1u	1249	1249	2.21	0.00	0.00	0.00
12	T_1u	851	851	5.68	0.00	0.00	0.00
12	T_1u	851	851	5.68	0.00	0.00	0.00
12	T_1u	851	851	5.68	0.00	0.00	0.00
13	T_2g	3066	3066	0.00	262.88	0.75	0.86
13	T_2g	3066	3066	0.00	262.88	0.75	0.86
13	T_2g	3066	3066	0.00	262.88	0.75	0.86
14	T_2g	1204	1204	0.00	12.65	0.75	0.86
14	T_2g	1204	1204	0.00	12.65	0.75	0.86
14	T_2g	1204	1204	0.00	12.65	0.75	0.86
15	T_2g	828	828	0.00	7.66	0.75	0.86
15	T_2g	828	828	0.00	7.66	0.75	0.86
15	T_2g	828	828	0.00	7.66	0.75	0.86
16	T_2g	667	667	0.00	0.83	0.75	0.86
16	T_2g	667	667	0.00	0.83	0.75	0.86
16	T_2g	667	667	0.00	0.83	0.75	0.86
17	T_2u	1047	1047	0.00	0.00	0.00	0.00
17	T_2u	1047	1047	0.00	0.00	0.00	0.00
17	T_2u	1047	1047	0.00	0.00	0.00	0.00
18	T_2u	831	831	0.00	0.00	0.00	0.00
18	T_2u	831	831	0.00	0.00	0.00	0.00
18	T_2u	831	831	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28767.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28767.2 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 B97D3/6-31G**

A	B	C
0.11145	0.11145	0.11145

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

Geometric Data calculated at B97D3/6-31G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.787	0.787
C2	-0.787	0.787	0.787
C3	0.787	0.787	-0.787
C4	-0.787	0.787	-0.787
C5	0.787	-0.787	0.787
C6	-0.787	-0.787	0.787
C7	0.787	-0.787	-0.787
C8	-0.787	-0.787	-0.787
H9	1.419	1.419	1.419
H10	-1.419	1.419	1.419
H11	1.419	1.419	-1.419
H12	-1.419	1.419	-1.419
H13	1.419	-1.419	1.419
H14	-1.419	-1.419	1.419
H15	1.419	-1.419	-1.419
H16	-1.419	-1.419	-1.419

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5732	1.5732	2.2249	1.5732	2.2249	2.2249	2.7249	1.0947	2.3795	2.3795	3.1821	2.3795	3.1821	3.1821	3.8197
C2	1.5732		2.2249	1.5732	2.2249	1.5732	2.7249	2.2249	2.3795	1.0947	3.1821	2.3795	3.1821	2.3795	3.8197	3.1821
C3	1.5732	2.2249		1.5732	2.2249	2.7249	1.5732	2.2249	2.3795	3.1821	1.0947	2.3795	3.1821	3.8197	2.3795	3.1821
C4	2.2249	1.5732	1.5732		2.7249	2.2249	2.2249	1.5732	3.1821	2.3795	2.3795	1.0947	3.8197	3.1821	3.1821	2.3795
C5	1.5732	2.2249	2.2249	2.7249		1.5732	1.5732	2.2249	2.3795	3.1821	3.1821	3.8197	1.0947	2.3795	2.3795	3.1821
C6	2.2249	1.5732	2.7249	2.2249	1.5732		2.2249	1.5732	3.1821	2.3795	3.8197	3.1821	2.3795	1.0947	3.1821	2.3795
C7	2.2249	2.7249	1.5732	2.2249	1.5732	2.2249		1.5732	3.1821	3.8197	2.3795	3.1821	2.3795	3.1821	1.0947	2.3795
C8	2.7249	2.2249	2.2249	1.5732	2.2249	1.5732	1.5732		3.8197	3.1821	3.1821	2.3795	3.1821	2.3795	2.3795	1.0947
H9	1.0947	2.3795	2.3795	3.1821	2.3795	3.1821	3.1821	3.8197		2.8373	2.8373	4.0126	2.8373	4.0126	4.0126	4.9144
H10	2.3795	1.0947	3.1821	2.3795	3.1821	2.3795	3.8197	3.1821	2.8373		4.0126	2.8373	4.0126	2.8373	4.9144	4.0126
H11	2.3795	3.1821	1.0947	2.3795	3.1821	3.8197	2.3795	3.1821	2.8373	4.0126		2.8373	4.0126	4.9144	2.8373	4.0126
H12	3.1821	2.3795	2.3795	1.0947	3.8197	3.1821	3.1821	2.3795	4.0126	2.8373	2.8373		4.9144	4.0126	4.0126	2.8373
H13	2.3795	3.1821	3.1821	3.8197	1.0947	2.3795	2.3795	3.1821	2.8373	4.0126	4.0126	4.9144		2.8373	2.8373	4.0126
H14	3.1821	2.3795	3.8197	3.1821	2.3795	1.0947	3.1821	2.3795	4.0126	2.8373	4.9144	4.0126	2.8373		4.0126	2.8373
H15	3.1821	3.8197	2.3795	3.1821	2.3795	3.1821	1.0947	2.3795	4.0126	4.9144	2.8373	4.0126	2.8373	4.0126		2.8373
H16	3.8197	3.1821	3.1821	2.3795	3.1821	2.3795	2.3795	1.0947	4.9144	4.0126	4.0126	2.8373	4.0126	2.8373	2.8373

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 B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.074
3	C	-0.074
4	C	-0.074
5	C	-0.074
6	C	-0.074
7	C	-0.074
8	C	-0.074
9	H	0.074
10	H	0.074
11	H	0.074
12	H	0.074
13	H	0.074
14	H	0.074
15	H	0.074
16	H	0.074

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	-46.102	0.000	0.000
y	0.000	-46.102	0.000
z	0.000	0.000	-46.102

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	10.210	0.000	0.000
y	0.000	10.210	0.000
z	0.000	0.000	10.210

<r²> (average value of r²) Å²

<r²>	166.199
(<r²>)^1/2	12.892

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B97D3/6-31G**

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: B97D3/6-31G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)