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	-309.162378
Energy at 298.15K	-309.172227
HF Energy	-309.162378
Nuclear repulsion energy	362.799887

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	3134	3134	0.00	535.06	0.00	0.00
2	A_1g	983	983	0.00	64.46	0.00	0.00
3	A_2u	3086	3086	0.00	0.00	0.00	0.00
4	A_2u	1010	1010	0.00	0.00	0.00	0.00
5	E_g	1084	1084	0.00	2.37	0.75	0.86
5	E_g	1084	1084	0.00	2.37	0.75	0.86
6	E_g	910	910	0.00	37.20	0.75	0.86
6	E_g	910	910	0.00	37.20	0.75	0.86
7	E_u	1178	1178	0.00	0.00	0.00	0.00
7	E_u	1178	1178	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	1149	1149	0.00	0.00	0.00	0.00
9	T_1g	1149	1149	0.00	0.00	0.00	0.00
9	T_1g	1149	1149	0.00	0.00	0.00	0.00
10	T_1u	3107	3107	162.22	0.00	0.00	0.00
10	T_1u	3107	3107	162.22	0.00	0.00	0.00
10	T_1u	3107	3107	162.22	0.00	0.00	0.00
11	T_1u	1238	1238	5.44	0.00	0.00	0.00
11	T_1u	1238	1238	5.44	0.00	0.00	0.00
11	T_1u	1238	1238	5.44	0.00	0.00	0.00
12	T_1u	843	843	9.84	0.00	0.00	0.00
12	T_1u	843	843	9.84	0.00	0.00	0.00
12	T_1u	843	843	9.84	0.00	0.00	0.00
13	T_2g	3097	3097	0.00	246.69	0.75	0.86
13	T_2g	3097	3097	0.00	246.69	0.75	0.86
13	T_2g	3097	3097	0.00	246.69	0.75	0.86
14	T_2g	1192	1192	0.00	13.05	0.75	0.86
14	T_2g	1192	1192	0.00	13.05	0.75	0.86
14	T_2g	1192	1192	0.00	13.05	0.75	0.86
15	T_2g	816	816	0.00	8.07	0.75	0.86
15	T_2g	816	816	0.00	8.07	0.75	0.86
15	T_2g	816	816	0.00	8.07	0.75	0.86
16	T_2g	673	673	0.00	1.22	0.75	0.86
16	T_2g	673	673	0.00	1.22	0.75	0.86
16	T_2g	673	673	0.00	1.22	0.75	0.86
17	T_2u	1039	1039	0.00	0.00	0.00	0.00
17	T_2u	1039	1039	0.00	0.00	0.00	0.00
17	T_2u	1039	1039	0.00	0.00	0.00	0.00
18	T_2u	829	829	0.00	0.00	0.00	0.00
18	T_2u	829	829	0.00	0.00	0.00	0.00
18	T_2u	829	829	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28862.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28862.3 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
0.10936	0.10936	0.10936

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	0.795	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	1.426	1.426	1.426
H10	-1.426	1.426	1.426
H11	1.426	1.426	-1.426
H12	-1.426	1.426	-1.426
H13	1.426	-1.426	1.426
H14	-1.426	-1.426	1.426
H15	1.426	-1.426	-1.426
H16	-1.426	-1.426	-1.426

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5901	1.5901	2.2487	1.5901	2.2487	2.2487	2.7541	1.0927	2.3934	2.3934	3.2036	2.3934	3.2036	3.2036	3.8468
C2	1.5901		2.2487	1.5901	2.2487	1.5901	2.7541	2.2487	2.3934	1.0927	3.2036	2.3934	3.2036	2.3934	3.8468	3.2036
C3	1.5901	2.2487		1.5901	2.2487	2.7541	1.5901	2.2487	2.3934	3.2036	1.0927	2.3934	3.2036	3.8468	2.3934	3.2036
C4	2.2487	1.5901	1.5901		2.7541	2.2487	2.2487	1.5901	3.2036	2.3934	2.3934	1.0927	3.8468	3.2036	3.2036	2.3934
C5	1.5901	2.2487	2.2487	2.7541		1.5901	1.5901	2.2487	2.3934	3.2036	3.2036	3.8468	1.0927	2.3934	2.3934	3.2036
C6	2.2487	1.5901	2.7541	2.2487	1.5901		2.2487	1.5901	3.2036	2.3934	3.8468	3.2036	2.3934	1.0927	3.2036	2.3934
C7	2.2487	2.7541	1.5901	2.2487	1.5901	2.2487		1.5901	3.2036	3.8468	2.3934	3.2036	2.3934	3.2036	1.0927	2.3934
C8	2.7541	2.2487	2.2487	1.5901	2.2487	1.5901	1.5901		3.8468	3.2036	3.2036	2.3934	3.2036	2.3934	2.3934	1.0927
H9	1.0927	2.3934	2.3934	3.2036	2.3934	3.2036	3.2036	3.8468		2.8518	2.8518	4.0331	2.8518	4.0331	4.0331	4.9395
H10	2.3934	1.0927	3.2036	2.3934	3.2036	2.3934	3.8468	3.2036	2.8518		4.0331	2.8518	4.0331	2.8518	4.9395	4.0331
H11	2.3934	3.2036	1.0927	2.3934	3.2036	3.8468	2.3934	3.2036	2.8518	4.0331		2.8518	4.0331	4.9395	2.8518	4.0331
H12	3.2036	2.3934	2.3934	1.0927	3.8468	3.2036	3.2036	2.3934	4.0331	2.8518	2.8518		4.9395	4.0331	4.0331	2.8518
H13	2.3934	3.2036	3.2036	3.8468	1.0927	2.3934	2.3934	3.2036	2.8518	4.0331	4.0331	4.9395		2.8518	2.8518	4.0331
H14	3.2036	2.3934	3.8468	3.2036	2.3934	1.0927	3.2036	2.3934	4.0331	2.8518	4.9395	4.0331	2.8518		4.0331	2.8518
H15	3.2036	3.8468	2.3934	3.2036	2.3934	3.2036	1.0927	2.3934	4.0331	4.9395	2.8518	4.0331	2.8518	4.0331		2.8518
H16	3.8468	3.2036	3.2036	2.3934	3.2036	2.3934	2.3934	1.0927	4.9395	4.0331	4.0331	2.8518	4.0331	2.8518	2.8518

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	-0.120
2	C	-0.120
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	C	-0.120
8	C	-0.120
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.120

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	-46.240	0.000	0.000
y	0.000	-46.240	0.000
z	0.000	0.000	-46.240

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	10.001	0.000	0.000
y	0.000	10.001	0.000
z	0.000	0.000	10.001

<r²> (average value of r²) Å²

<r²>	168.699
(<r²>)^1/2	12.988

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B97D3/6-31G

States and conformations

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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)