CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-309.134229
Energy at 298.15K	-309.144227
HF Energy	-308.779262
Nuclear repulsion energy	365.957876

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 B2PLYP/cc-pVDZ

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	3153	3020	0.00	607.21	0.00	0.00
2	A_1g	1027	984	0.00	56.99	0.00	0.00
3	A_2u	3118	2986	0.00	0.00	0.00	0.00
4	A_2u	1041	997	0.00	0.00	0.00	0.00
5	E_g	1120	1073	0.00	0.16	0.75	0.86
5	E_g	1120	1073	0.00	0.16	0.75	0.86
6	E_g	911	873	0.00	35.25	0.75	0.86
6	E_g	911	873	0.00	35.25	0.75	0.86
7	E_u	1170	1120	0.00	0.00	0.00	0.00
7	E_u	1170	1120	0.00	0.00	0.00	0.00
8	E_u	621	594	0.00	0.00	0.00	0.00
8	E_u	621	594	0.00	0.00	0.00	0.00
9	T_1g	1154	1105	0.00	0.00	0.00	0.00
9	T_1g	1154	1105	0.00	0.00	0.00	0.00
9	T_1g	1154	1105	0.00	0.00	0.00	0.00
10	T_1u	3135	3003	120.45	0.00	0.00	0.00
10	T_1u	3135	3003	120.45	0.00	0.00	0.00
10	T_1u	3135	3003	120.45	0.00	0.00	0.00
11	T_1u	1268	1214	2.74	0.00	0.00	0.00
11	T_1u	1268	1214	2.74	0.00	0.00	0.00
11	T_1u	1268	1214	2.74	0.00	0.00	0.00
12	T_1u	866	830	7.96	0.00	0.00	0.00
12	T_1u	866	830	7.96	0.00	0.00	0.00
12	T_1u	866	830	7.96	0.00	0.00	0.00
13	T_2g	3128	2996	0.00	260.36	0.75	0.86
13	T_2g	3128	2996	0.00	260.36	0.75	0.86
13	T_2g	3128	2996	0.00	260.36	0.75	0.86
14	T_2g	1227	1175	0.00	10.64	0.75	0.86
14	T_2g	1227	1175	0.00	10.64	0.75	0.86
14	T_2g	1227	1175	0.00	10.64	0.75	0.86
15	T_2g	837	801	0.00	6.80	0.75	0.86
15	T_2g	837	801	0.00	6.80	0.75	0.86
15	T_2g	837	801	0.00	6.80	0.75	0.86
16	T_2g	674	645	0.00	0.50	0.75	0.86
16	T_2g	674	645	0.00	0.50	0.75	0.86
16	T_2g	674	645	0.00	0.50	0.75	0.86
17	T_2u	1077	1031	0.00	0.00	0.00	0.00
17	T_2u	1077	1031	0.00	0.00	0.00	0.00
17	T_2u	1077	1031	0.00	0.00	0.00	0.00
18	T_2u	832	797	0.00	0.00	0.00	0.00
18	T_2u	832	797	0.00	0.00	0.00	0.00
18	T_2u	832	797	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29286.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 28048.1 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 B2PLYP/cc-pVDZ

A	B	C
0.11138	0.11138	0.11138

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	0.787	0.787
C2	-0.787	0.787	0.787
C3	0.787	0.787	-0.787
C4	-0.787	0.787	-0.787
C5	0.787	-0.787	0.787
C6	-0.787	-0.787	0.787
C7	0.787	-0.787	-0.787
C8	-0.787	-0.787	-0.787
H9	1.420	1.420	1.420
H10	-1.420	1.420	1.420
H11	1.420	1.420	-1.420
H12	-1.420	1.420	-1.420
H13	1.420	-1.420	1.420
H14	-1.420	-1.420	1.420
H15	1.420	-1.420	-1.420
H16	-1.420	-1.420	-1.420

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5733	1.5733	2.2250	1.5733	2.2250	2.2250	2.7251	1.0975	2.3819	2.3819	3.1848	2.3819	3.1848	3.1848	3.8226
C2	1.5733		2.2250	1.5733	2.2250	1.5733	2.7251	2.2250	2.3819	1.0975	3.1848	2.3819	3.1848	2.3819	3.8226	3.1848
C3	1.5733	2.2250		1.5733	2.2250	2.7251	1.5733	2.2250	2.3819	3.1848	1.0975	2.3819	3.1848	3.8226	2.3819	3.1848
C4	2.2250	1.5733	1.5733		2.7251	2.2250	2.2250	1.5733	3.1848	2.3819	2.3819	1.0975	3.8226	3.1848	3.1848	2.3819
C5	1.5733	2.2250	2.2250	2.7251		1.5733	1.5733	2.2250	2.3819	3.1848	3.1848	3.8226	1.0975	2.3819	2.3819	3.1848
C6	2.2250	1.5733	2.7251	2.2250	1.5733		2.2250	1.5733	3.1848	2.3819	3.8226	3.1848	2.3819	1.0975	3.1848	2.3819
C7	2.2250	2.7251	1.5733	2.2250	1.5733	2.2250		1.5733	3.1848	3.8226	2.3819	3.1848	2.3819	3.1848	1.0975	2.3819
C8	2.7251	2.2250	2.2250	1.5733	2.2250	1.5733	1.5733		3.8226	3.1848	3.1848	2.3819	3.1848	2.3819	2.3819	1.0975
H9	1.0975	2.3819	2.3819	3.1848	2.3819	3.1848	3.1848	3.8226		2.8406	2.8406	4.0172	2.8406	4.0172	4.0172	4.9200
H10	2.3819	1.0975	3.1848	2.3819	3.1848	2.3819	3.8226	3.1848	2.8406		4.0172	2.8406	4.0172	2.8406	4.9200	4.0172
H11	2.3819	3.1848	1.0975	2.3819	3.1848	3.8226	2.3819	3.1848	2.8406	4.0172		2.8406	4.0172	4.9200	2.8406	4.0172
H12	3.1848	2.3819	2.3819	1.0975	3.8226	3.1848	3.1848	2.3819	4.0172	2.8406	2.8406		4.9200	4.0172	4.0172	2.8406
H13	2.3819	3.1848	3.1848	3.8226	1.0975	2.3819	2.3819	3.1848	2.8406	4.0172	4.0172	4.9200		2.8406	2.8406	4.0172
H14	3.1848	2.3819	3.8226	3.1848	2.3819	1.0975	3.1848	2.3819	4.0172	2.8406	4.9200	4.0172	2.8406		4.0172	2.8406
H15	3.1848	3.8226	2.3819	3.1848	2.3819	3.1848	1.0975	2.3819	4.0172	4.9200	2.8406	4.0172	2.8406	4.0172		2.8406
H16	3.8226	3.1848	3.1848	2.3819	3.1848	2.3819	2.3819	1.0975	4.9200	4.0172	4.0172	2.8406	4.0172	2.8406	2.8406

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 B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.036
2	C	0.036
3	C	0.036
4	C	0.036
5	C	0.036
6	C	0.036
7	C	0.036
8	C	0.036
9	H	-0.036
10	H	-0.036
11	H	-0.036
12	H	-0.036
13	H	-0.036
14	H	-0.036
15	H	-0.036
16	H	-0.036

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	-47.317	0.000	0.000
y	0.000	-47.317	0.000
z	0.000	0.000	-47.317

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	10.495	0.000	0.000
y	0.000	10.495	0.000
z	0.000	0.000	10.495

<r²> (average value of r²) Å²

<r²>	167.081
(<r²>)^1/2	12.926

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)