CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-309.214080
Energy at 298.15K	-309.223820
HF Energy	-309.214080
Nuclear repulsion energy	360.708164

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/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	3093	3069	0.00	533.89	0.00	0.00
2	A_1g	969	962	0.00	62.18	0.00	0.00
3	A_2u	3049	3026	0.00	0.00	0.00	0.00
4	A_2u	1002	995	0.00	0.00	0.00	0.00
5	E_g	1065	1057	0.00	5.12	0.75	0.86
5	E_g	1065	1057	0.00	5.12	0.75	0.86
6	E_g	890	883	0.00	38.89	0.75	0.86
6	E_g	890	883	0.00	38.89	0.75	0.86
7	E_u	1173	1164	0.00	0.00	0.00	0.00
7	E_u	1173	1164	0.00	0.00	0.00	0.00
8	E_u	606	601	0.00	0.00	0.00	0.00
8	E_u	606	601	0.00	0.00	0.00	0.00
9	T_1g	1135	1126	0.00	0.00	0.00	0.00
9	T_1g	1135	1126	0.00	0.00	0.00	0.00
9	T_1g	1135	1126	0.00	0.00	0.00	0.00
10	T_1u	3068	3044	150.86	0.00	0.00	0.00
10	T_1u	3068	3044	150.86	0.00	0.00	0.00
10	T_1u	3068	3044	150.86	0.00	0.00	0.00
11	T_1u	1223	1214	3.40	0.00	0.00	0.00
11	T_1u	1223	1214	3.40	0.00	0.00	0.00
11	T_1u	1223	1214	3.40	0.00	0.00	0.00
12	T_1u	826	820	8.15	0.00	0.00	0.00
12	T_1u	826	820	8.15	0.00	0.00	0.00
12	T_1u	826	820	8.15	0.00	0.00	0.00
13	T_2g	3059	3035	0.00	246.78	0.75	0.86
13	T_2g	3059	3035	0.00	246.78	0.75	0.86
13	T_2g	3059	3035	0.00	246.78	0.75	0.86
14	T_2g	1176	1168	0.00	15.44	0.75	0.86
14	T_2g	1176	1168	0.00	15.44	0.75	0.86
14	T_2g	1176	1168	0.00	15.44	0.75	0.86
15	T_2g	798	792	0.00	8.31	0.75	0.86
15	T_2g	798	792	0.00	8.31	0.75	0.86
15	T_2g	798	792	0.00	8.31	0.75	0.86
16	T_2g	668	663	0.00	1.01	0.75	0.86
16	T_2g	668	663	0.00	1.01	0.75	0.86
16	T_2g	668	663	0.00	1.01	0.75	0.86
17	T_2u	1023	1015	0.00	0.00	0.00	0.00
17	T_2u	1023	1015	0.00	0.00	0.00	0.00
17	T_2u	1023	1015	0.00	0.00	0.00	0.00
18	T_2u	808	802	0.00	0.00	0.00	0.00
18	T_2u	808	802	0.00	0.00	0.00	0.00
18	T_2u	808	802	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28463.8 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 28247.4 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/6-31G

A	B	C
0.10809	0.10809	0.10809

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

Geometric Data calculated at BLYP/6-31G

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	0.800	0.800
C2	-0.800	0.800	0.800
C3	0.800	0.800	-0.800
C4	-0.800	0.800	-0.800
C5	0.800	-0.800	0.800
C6	-0.800	-0.800	0.800
C7	0.800	-0.800	-0.800
C8	-0.800	-0.800	-0.800
H9	1.433	1.433	1.433
H10	-1.433	1.433	1.433
H11	1.433	1.433	-1.433
H12	-1.433	1.433	-1.433
H13	1.433	-1.433	1.433
H14	-1.433	-1.433	1.433
H15	1.433	-1.433	-1.433
H16	-1.433	-1.433	-1.433

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5998	1.5998	2.2624	1.5998	2.2624	2.2624	2.7709	1.0967	2.4059	2.4059	3.2208	2.4059	3.2208	3.2208	3.8677
C2	1.5998		2.2624	1.5998	2.2624	1.5998	2.7709	2.2624	2.4059	1.0967	3.2208	2.4059	3.2208	2.4059	3.8677	3.2208
C3	1.5998	2.2624		1.5998	2.2624	2.7709	1.5998	2.2624	2.4059	3.2208	1.0967	2.4059	3.2208	3.8677	2.4059	3.2208
C4	2.2624	1.5998	1.5998		2.7709	2.2624	2.2624	1.5998	3.2208	2.4059	2.4059	1.0967	3.8677	3.2208	3.2208	2.4059
C5	1.5998	2.2624	2.2624	2.7709		1.5998	1.5998	2.2624	2.4059	3.2208	3.2208	3.8677	1.0967	2.4059	2.4059	3.2208
C6	2.2624	1.5998	2.7709	2.2624	1.5998		2.2624	1.5998	3.2208	2.4059	3.8677	3.2208	2.4059	1.0967	3.2208	2.4059
C7	2.2624	2.7709	1.5998	2.2624	1.5998	2.2624		1.5998	3.2208	3.8677	2.4059	3.2208	2.4059	3.2208	1.0967	2.4059
C8	2.7709	2.2624	2.2624	1.5998	2.2624	1.5998	1.5998		3.8677	3.2208	3.2208	2.4059	3.2208	2.4059	2.4059	1.0967
H9	1.0967	2.4059	2.4059	3.2208	2.4059	3.2208	3.2208	3.8677		2.8662	2.8662	4.0534	2.8662	4.0534	4.0534	4.9644
H10	2.4059	1.0967	3.2208	2.4059	3.2208	2.4059	3.8677	3.2208	2.8662		4.0534	2.8662	4.0534	2.8662	4.9644	4.0534
H11	2.4059	3.2208	1.0967	2.4059	3.2208	3.8677	2.4059	3.2208	2.8662	4.0534		2.8662	4.0534	4.9644	2.8662	4.0534
H12	3.2208	2.4059	2.4059	1.0967	3.8677	3.2208	3.2208	2.4059	4.0534	2.8662	2.8662		4.9644	4.0534	4.0534	2.8662
H13	2.4059	3.2208	3.2208	3.8677	1.0967	2.4059	2.4059	3.2208	2.8662	4.0534	4.0534	4.9644		2.8662	2.8662	4.0534
H14	3.2208	2.4059	3.8677	3.2208	2.4059	1.0967	3.2208	2.4059	4.0534	2.8662	4.9644	4.0534	2.8662		4.0534	2.8662
H15	3.2208	3.8677	2.4059	3.2208	2.4059	3.2208	1.0967	2.4059	4.0534	4.9644	2.8662	4.0534	2.8662	4.0534		2.8662
H16	3.8677	3.2208	3.2208	2.4059	3.2208	2.4059	2.4059	1.0967	4.9644	4.0534	4.0534	2.8662	4.0534	2.8662	2.8662

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/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.086
2	C	-0.086
3	C	-0.086
4	C	-0.086
5	C	-0.086
6	C	-0.086
7	C	-0.086
8	C	-0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.086

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	-46.639	0.000	0.000
y	0.000	-46.639	0.000
z	0.000	0.000	-46.639

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	10.106	0.000	0.000
y	0.000	10.106	0.000
z	0.000	0.000	10.106

<r²> (average value of r²) Å²

<r²>	170.557
(<r²>)^1/2	13.060

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: BLYP/6-31G

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₈H₈ (cubane)