CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-305.581726
Energy at 298.15K	-305.591369
HF Energy	-305.581726
Nuclear repulsion energy	359.198763

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 BLYP/STO-3G

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	3320	3071	0.00	231.47	0.00	0.00
2	A_1g	1047	968	0.00	37.72	0.00	0.00
3	A_2u	3281	3036	0.00	0.00	0.00	0.00
4	A_2u	1096	1014	0.00	0.00	0.00	0.00
5	E_g	1179	1091	0.00	0.65	0.75	0.86
5	E_g	1179	1091	0.00	0.65	0.75	0.86
6	E_g	955	884	0.00	39.84	0.75	0.86
6	E_g	955	884	0.00	39.84	0.75	0.86
7	E_u	1207	1117	0.00	0.00	0.00	0.00
7	E_u	1207	1117	0.00	0.00	0.00	0.00
8	E_u	653	604	0.00	0.00	0.00	0.00
8	E_u	653	604	0.00	0.00	0.00	0.00
9	T_1g	1186	1097	0.00	0.00	0.00	0.00
9	T_1g	1186	1097	0.00	0.00	0.00	0.00
9	T_1g	1186	1097	0.00	0.00	0.00	0.00
10	T_1u	3301	3054	7.94	0.00	0.00	0.00
10	T_1u	3301	3054	7.94	0.00	0.00	0.00
10	T_1u	3301	3054	7.94	0.00	0.00	0.00
11	T_1u	1323	1224	0.05	0.00	0.00	0.00
11	T_1u	1323	1224	0.05	0.00	0.00	0.00
11	T_1u	1323	1224	0.05	0.00	0.00	0.00
12	T_1u	896	829	0.61	0.00	0.00	0.00
12	T_1u	896	829	0.61	0.00	0.00	0.00
12	T_1u	896	829	0.61	0.00	0.00	0.00
13	T_2g	3291	3045	0.00	107.58	0.75	0.86
13	T_2g	3291	3045	0.00	107.58	0.75	0.86
13	T_2g	3291	3045	0.00	107.58	0.75	0.86
14	T_2g	1305	1208	0.00	14.06	0.75	0.86
14	T_2g	1305	1208	0.00	14.06	0.75	0.86
14	T_2g	1305	1208	0.00	14.06	0.75	0.86
15	T_2g	883	817	0.00	9.25	0.75	0.86
15	T_2g	883	817	0.00	9.25	0.75	0.86
15	T_2g	883	817	0.00	9.25	0.75	0.86
16	T_2g	732	677	0.00	1.05	0.75	0.86
16	T_2g	732	677	0.00	1.05	0.75	0.86
16	T_2g	732	677	0.00	1.05	0.75	0.86
17	T_2u	1156	1069	0.00	0.00	0.00	0.00
17	T_2u	1156	1069	0.00	0.00	0.00	0.00
17	T_2u	1156	1069	0.00	0.00	0.00	0.00
18	T_2u	899	832	0.00	0.00	0.00	0.00
18	T_2u	899	832	0.00	0.00	0.00	0.00
18	T_2u	899	832	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30821.3 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 28515.9 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 BLYP/STO-3G

A	B	C
0.10726	0.10726	0.10726

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

Geometric Data calculated at BLYP/STO-3G

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	1.444	1.444	1.444
H10	-1.444	1.444	1.444
H11	1.444	1.444	-1.444
H12	-1.444	1.444	-1.444
H13	1.444	-1.444	1.444
H14	-1.444	-1.444	1.444
H15	1.444	-1.444	-1.444
H16	-1.444	-1.444	-1.444

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.6044	1.6044	2.2690	1.6044	2.2690	2.2690	2.7789	1.1111	2.4222	2.4222	3.2404	2.4222	3.2404	3.2404	3.8901
C2	1.6044		2.2690	1.6044	2.2690	1.6044	2.7789	2.2690	2.4222	1.1111	3.2404	2.4222	3.2404	2.4222	3.8901	3.2404
C3	1.6044	2.2690		1.6044	2.2690	2.7789	1.6044	2.2690	2.4222	3.2404	1.1111	2.4222	3.2404	3.8901	2.4222	3.2404
C4	2.2690	1.6044	1.6044		2.7789	2.2690	2.2690	1.6044	3.2404	2.4222	2.4222	1.1111	3.8901	3.2404	3.2404	2.4222
C5	1.6044	2.2690	2.2690	2.7789		1.6044	1.6044	2.2690	2.4222	3.2404	3.2404	3.8901	1.1111	2.4222	2.4222	3.2404
C6	2.2690	1.6044	2.7789	2.2690	1.6044		2.2690	1.6044	3.2404	2.4222	3.8901	3.2404	2.4222	1.1111	3.2404	2.4222
C7	2.2690	2.7789	1.6044	2.2690	1.6044	2.2690		1.6044	3.2404	3.8901	2.4222	3.2404	2.4222	3.2404	1.1111	2.4222
C8	2.7789	2.2690	2.2690	1.6044	2.2690	1.6044	1.6044		3.8901	3.2404	3.2404	2.4222	3.2404	2.4222	2.4222	1.1111
H9	1.1111	2.4222	2.4222	3.2404	2.4222	3.2404	3.2404	3.8901		2.8874	2.8874	4.0834	2.8874	4.0834	4.0834	5.0012
H10	2.4222	1.1111	3.2404	2.4222	3.2404	2.4222	3.8901	3.2404	2.8874		4.0834	2.8874	4.0834	2.8874	5.0012	4.0834
H11	2.4222	3.2404	1.1111	2.4222	3.2404	3.8901	2.4222	3.2404	2.8874	4.0834		2.8874	4.0834	5.0012	2.8874	4.0834
H12	3.2404	2.4222	2.4222	1.1111	3.8901	3.2404	3.2404	2.4222	4.0834	2.8874	2.8874		5.0012	4.0834	4.0834	2.8874
H13	2.4222	3.2404	3.2404	3.8901	1.1111	2.4222	2.4222	3.2404	2.8874	4.0834	4.0834	5.0012		2.8874	2.8874	4.0834
H14	3.2404	2.4222	3.8901	3.2404	2.4222	1.1111	3.2404	2.4222	4.0834	2.8874	5.0012	4.0834	2.8874		4.0834	2.8874
H15	3.2404	3.8901	2.4222	3.2404	2.4222	3.2404	1.1111	2.4222	4.0834	5.0012	2.8874	4.0834	2.8874	4.0834		2.8874
H16	3.8901	3.2404	3.2404	2.4222	3.2404	2.4222	2.4222	1.1111	5.0012	4.0834	4.0834	2.8874	4.0834	2.8874	2.8874

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 BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.067
2	C	-0.067
3	C	-0.067
4	C	-0.067
5	C	-0.067
6	C	-0.067
7	C	-0.067
8	C	-0.067
9	H	0.067
10	H	0.067
11	H	0.067
12	H	0.067
13	H	0.067
14	H	0.067
15	H	0.067
16	H	0.067

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	-43.514	0.000	0.000
y	0.000	-43.514	0.000
z	0.000	0.000	-43.514

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	5.860	0.000	0.000
y	0.000	5.860	0.000
z	0.000	0.000	5.860

<r²> (average value of r²) Å²

<r²>	169.873
(<r²>)^1/2	13.034

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: BLYP/STO-3G

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₈H₈ (cubane)