CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-309.557771
Energy at 298.15K	-309.567798
HF Energy	-309.557771
Nuclear repulsion energy	367.589953

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 B3LYP/cc-pVTZ

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	3125	3021	0.00	686.70	0.00	0.00
2	A_1g	1017	983	0.00	63.67	0.00	0.00
3	A_2u	3090	2987	0.00	0.00	0.00	0.00
4	A_2u	1052	1017	0.00	0.00	0.00	0.00
5	E_g	1112	1075	0.00	0.03	0.75	0.86
5	E_g	1112	1075	0.00	0.03	0.75	0.86
6	E_g	912	881	0.00	27.17	0.75	0.86
6	E_g	912	881	0.00	27.17	0.75	0.86
7	E_u	1185	1145	0.00	0.00	0.00	0.00
7	E_u	1185	1145	0.00	0.00	0.00	0.00
8	E_u	623	602	0.00	0.00	0.00	0.00
8	E_u	623	602	0.00	0.00	0.00	0.00
9	T_1g	1167	1128	0.00	0.00	0.00	0.00
9	T_1g	1167	1128	0.00	0.00	0.00	0.00
9	T_1g	1167	1128	0.00	0.00	0.00	0.00
10	T_1u	3107	3003	134.06	0.00	0.00	0.00
10	T_1u	3107	3003	134.06	0.00	0.00	0.00
10	T_1u	3107	3003	134.06	0.00	0.00	0.00
11	T_1u	1267	1225	4.19	0.00	0.00	0.00
11	T_1u	1267	1225	4.19	0.00	0.00	0.00
11	T_1u	1267	1225	4.19	0.00	0.00	0.00
12	T_1u	864	835	9.48	0.00	0.00	0.00
12	T_1u	864	835	9.48	0.00	0.00	0.00
12	T_1u	864	835	9.48	0.00	0.00	0.00
13	T_2g	3100	2996	0.00	265.66	0.75	0.86
13	T_2g	3100	2996	0.00	265.66	0.75	0.86
13	T_2g	3100	2996	0.00	265.66	0.75	0.86
14	T_2g	1220	1180	0.00	7.66	0.75	0.86
14	T_2g	1220	1180	0.00	7.66	0.75	0.86
14	T_2g	1220	1180	0.00	7.66	0.75	0.86
15	T_2g	838	810	0.00	3.71	0.75	0.86
15	T_2g	838	810	0.00	3.71	0.75	0.86
15	T_2g	838	810	0.00	3.71	0.75	0.86
16	T_2g	681	658	0.00	0.63	0.75	0.86
16	T_2g	681	658	0.00	0.63	0.75	0.86
16	T_2g	681	658	0.00	0.63	0.75	0.86
17	T_2u	1066	1031	0.00	0.00	0.00	0.00
17	T_2u	1066	1031	0.00	0.00	0.00	0.00
17	T_2u	1066	1031	0.00	0.00	0.00	0.00
18	T_2u	835	807	0.00	0.00	0.00	0.00
18	T_2u	835	807	0.00	0.00	0.00	0.00
18	T_2u	835	807	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29191.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 28216.0 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 B3LYP/cc-pVTZ

A	B	C
0.11233	0.11233	0.11233

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	0.784	0.784
C2	-0.784	0.784	0.784
C3	0.784	0.784	-0.784
C4	-0.784	0.784	-0.784
C5	0.784	-0.784	0.784
C6	-0.784	-0.784	0.784
C7	0.784	-0.784	-0.784
C8	-0.784	-0.784	-0.784
H9	1.411	1.411	1.411
H10	-1.411	1.411	1.411
H11	1.411	1.411	-1.411
H12	-1.411	1.411	-1.411
H13	1.411	-1.411	1.411
H14	-1.411	-1.411	1.411
H15	1.411	-1.411	-1.411
H16	-1.411	-1.411	-1.411

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5677	1.5677	2.2170	1.5677	2.2170	2.2170	2.7153	1.0864	2.3674	2.3674	3.1668	2.3674	3.1668	3.1668	3.8017
C2	1.5677		2.2170	1.5677	2.2170	1.5677	2.7153	2.2170	2.3674	1.0864	3.1668	2.3674	3.1668	2.3674	3.8017	3.1668
C3	1.5677	2.2170		1.5677	2.2170	2.7153	1.5677	2.2170	2.3674	3.1668	1.0864	2.3674	3.1668	3.8017	2.3674	3.1668
C4	2.2170	1.5677	1.5677		2.7153	2.2170	2.2170	1.5677	3.1668	2.3674	2.3674	1.0864	3.8017	3.1668	3.1668	2.3674
C5	1.5677	2.2170	2.2170	2.7153		1.5677	1.5677	2.2170	2.3674	3.1668	3.1668	3.8017	1.0864	2.3674	2.3674	3.1668
C6	2.2170	1.5677	2.7153	2.2170	1.5677		2.2170	1.5677	3.1668	2.3674	3.8017	3.1668	2.3674	1.0864	3.1668	2.3674
C7	2.2170	2.7153	1.5677	2.2170	1.5677	2.2170		1.5677	3.1668	3.8017	2.3674	3.1668	2.3674	3.1668	1.0864	2.3674
C8	2.7153	2.2170	2.2170	1.5677	2.2170	1.5677	1.5677		3.8017	3.1668	3.1668	2.3674	3.1668	2.3674	2.3674	1.0864
H9	1.0864	2.3674	2.3674	3.1668	2.3674	3.1668	3.1668	3.8017		2.8221	2.8221	3.9911	2.8221	3.9911	3.9911	4.8881
H10	2.3674	1.0864	3.1668	2.3674	3.1668	2.3674	3.8017	3.1668	2.8221		3.9911	2.8221	3.9911	2.8221	4.8881	3.9911
H11	2.3674	3.1668	1.0864	2.3674	3.1668	3.8017	2.3674	3.1668	2.8221	3.9911		2.8221	3.9911	4.8881	2.8221	3.9911
H12	3.1668	2.3674	2.3674	1.0864	3.8017	3.1668	3.1668	2.3674	3.9911	2.8221	2.8221		4.8881	3.9911	3.9911	2.8221
H13	2.3674	3.1668	3.1668	3.8017	1.0864	2.3674	2.3674	3.1668	2.8221	3.9911	3.9911	4.8881		2.8221	2.8221	3.9911
H14	3.1668	2.3674	3.8017	3.1668	2.3674	1.0864	3.1668	2.3674	3.9911	2.8221	4.8881	3.9911	2.8221		3.9911	2.8221
H15	3.1668	3.8017	2.3674	3.1668	2.3674	3.1668	1.0864	2.3674	3.9911	4.8881	2.8221	3.9911	2.8221	3.9911		2.8221
H16	3.8017	3.1668	3.1668	2.3674	3.1668	2.3674	2.3674	1.0864	4.8881	3.9911	3.9911	2.8221	3.9911	2.8221	2.8221

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 B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	C	-0.091
3	C	-0.091
4	C	-0.091
5	C	-0.091
6	C	-0.091
7	C	-0.091
8	C	-0.091
9	H	0.091
10	H	0.091
11	H	0.091
12	H	0.091
13	H	0.091
14	H	0.091
15	H	0.091
16	H	0.091

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	-47.022	0.000	0.000
y	0.000	-47.022	0.000
z	0.000	0.000	-47.022

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	11.040	0.000	0.000
y	0.000	11.040	0.000
z	0.000	0.000	11.040

<r²> (average value of r²) Å²

<r²>	165.628
(<r²>)^1/2	12.870

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)