CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-309.551809
Energy at 298.15K	-309.561821
HF Energy	-309.551809
Nuclear repulsion energy	367.452484

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/6-311+G(3df,2p)

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	3121	3018	0.00	744.71	0.00	0.00
2	A_1g	1016	983	0.00	70.58	0.00	0.00
3	A_2u	3086	2984	0.00	0.00	0.00	0.00
4	A_2u	1050	1015	0.00	0.00	0.00	0.00
5	E_g	1110	1074	0.00	0.05	0.75	0.86
5	E_g	1110	1074	0.00	0.05	0.75	0.86
6	E_g	912	882	0.00	23.08	0.75	0.86
6	E_g	912	882	0.00	23.08	0.75	0.86
7	E_u	1184	1145	0.00	0.00	0.00	0.00
7	E_u	1184	1145	0.00	0.00	0.00	0.00
8	E_u	620	600	0.00	0.00	0.00	0.00
8	E_u	620	600	0.00	0.00	0.00	0.00
9	T_1g	1166	1128	0.00	0.00	0.00	0.00
9	T_1g	1166	1128	0.00	0.00	0.00	0.00
9	T_1g	1166	1128	0.00	0.00	0.00	0.00
10	T_1u	3103	3000	135.40	0.00	0.00	0.00
10	T_1u	3103	3000	135.40	0.00	0.00	0.00
10	T_1u	3103	3000	135.40	0.00	0.00	0.00
11	T_1u	1267	1225	4.36	0.00	0.00	0.00
11	T_1u	1267	1225	4.36	0.00	0.00	0.00
11	T_1u	1267	1225	4.36	0.00	0.00	0.00
12	T_1u	864	836	9.53	0.00	0.00	0.00
12	T_1u	864	836	9.53	0.00	0.00	0.00
12	T_1u	864	836	9.53	0.00	0.00	0.00
13	T_2g	3095	2993	0.00	265.87	0.75	0.86
13	T_2g	3095	2993	0.00	265.87	0.75	0.86
13	T_2g	3095	2993	0.00	265.87	0.75	0.86
14	T_2g	1219	1179	0.00	6.02	0.75	0.86
14	T_2g	1219	1179	0.00	6.02	0.75	0.86
14	T_2g	1219	1179	0.00	6.02	0.75	0.86
15	T_2g	838	810	0.00	1.75	0.75	0.86
15	T_2g	838	810	0.00	1.75	0.75	0.86
15	T_2g	838	810	0.00	1.75	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	1064	1029	0.00	0.00	0.00	0.00
17	T_2u	1064	1029	0.00	0.00	0.00	0.00
17	T_2u	1064	1029	0.00	0.00	0.00	0.00
18	T_2u	836	808	0.00	0.00	0.00	0.00
18	T_2u	836	808	0.00	0.00	0.00	0.00
18	T_2u	836	808	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29162.4 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 28200.0 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/6-311+G(3df,2p)

A	B	C
0.11225	0.11225	0.11225

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

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	1.412	1.412	1.412
H10	-1.412	1.412	1.412
H11	1.412	1.412	-1.412
H12	-1.412	1.412	-1.412
H13	1.412	-1.412	1.412
H14	-1.412	-1.412	1.412
H15	1.412	-1.412	-1.412
H16	-1.412	-1.412	-1.412

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5683	1.5683	2.2179	1.5683	2.2179	2.2179	2.7163	1.0868	2.3682	2.3682	3.1680	2.3682	3.1680	3.1680	3.8031
C2	1.5683		2.2179	1.5683	2.2179	1.5683	2.7163	2.2179	2.3682	1.0868	3.1680	2.3682	3.1680	2.3682	3.8031	3.1680
C3	1.5683	2.2179		1.5683	2.2179	2.7163	1.5683	2.2179	2.3682	3.1680	1.0868	2.3682	3.1680	3.8031	2.3682	3.1680
C4	2.2179	1.5683	1.5683		2.7163	2.2179	2.2179	1.5683	3.1680	2.3682	2.3682	1.0868	3.8031	3.1680	3.1680	2.3682
C5	1.5683	2.2179	2.2179	2.7163		1.5683	1.5683	2.2179	2.3682	3.1680	3.1680	3.8031	1.0868	2.3682	2.3682	3.1680
C6	2.2179	1.5683	2.7163	2.2179	1.5683		2.2179	1.5683	3.1680	2.3682	3.8031	3.1680	2.3682	1.0868	3.1680	2.3682
C7	2.2179	2.7163	1.5683	2.2179	1.5683	2.2179		1.5683	3.1680	3.8031	2.3682	3.1680	2.3682	3.1680	1.0868	2.3682
C8	2.7163	2.2179	2.2179	1.5683	2.2179	1.5683	1.5683		3.8031	3.1680	3.1680	2.3682	3.1680	2.3682	2.3682	1.0868
H9	1.0868	2.3682	2.3682	3.1680	2.3682	3.1680	3.1680	3.8031		2.8232	2.8232	3.9925	2.8232	3.9925	3.9925	4.8898
H10	2.3682	1.0868	3.1680	2.3682	3.1680	2.3682	3.8031	3.1680	2.8232		3.9925	2.8232	3.9925	2.8232	4.8898	3.9925
H11	2.3682	3.1680	1.0868	2.3682	3.1680	3.8031	2.3682	3.1680	2.8232	3.9925		2.8232	3.9925	4.8898	2.8232	3.9925
H12	3.1680	2.3682	2.3682	1.0868	3.8031	3.1680	3.1680	2.3682	3.9925	2.8232	2.8232		4.8898	3.9925	3.9925	2.8232
H13	2.3682	3.1680	3.1680	3.8031	1.0868	2.3682	2.3682	3.1680	2.8232	3.9925	3.9925	4.8898		2.8232	2.8232	3.9925
H14	3.1680	2.3682	3.8031	3.1680	2.3682	1.0868	3.1680	2.3682	3.9925	2.8232	4.8898	3.9925	2.8232		3.9925	2.8232
H15	3.1680	3.8031	2.3682	3.1680	2.3682	3.1680	1.0868	2.3682	3.9925	4.8898	2.8232	3.9925	2.8232	3.9925		2.8232
H16	3.8031	3.1680	3.1680	2.3682	3.1680	2.3682	2.3682	1.0868	4.8898	3.9925	3.9925	2.8232	3.9925	2.8232	2.8232

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/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.114
3	C	-0.114
4	C	-0.114
5	C	-0.114
6	C	-0.114
7	C	-0.114
8	C	-0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114
15	H	0.114
16	H	0.114

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	-47.137	0.000	0.000
y	0.000	-47.137	0.000
z	0.000	0.000	-47.137

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	11.439	0.000	0.000
y	0.000	11.439	0.000
z	0.000	0.000	11.439

<r²> (average value of r²) Å²

<r²>	165.802
(<r²>)^1/2	12.876

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₈H₈ (cubane)