CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-309.499106
Energy at 298.15K	-309.509202
HF Energy	-309.499106
Nuclear repulsion energy	369.233509

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 mPW1PW91/6-311+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	3150	3150	0.00	720.26	0.00	0.00
2	A_1g	1043	1043	0.00	68.99	0.00	0.00
3	A_2u	3113	3113	0.00	0.00	0.00	0.00
4	A_2u	1045	1045	0.00	0.00	0.00	0.00
5	E_g	1134	1134	0.00	0.27	0.75	0.86
5	E_g	1134	1134	0.00	0.27	0.75	0.86
6	E_g	932	932	0.00	21.42	0.75	0.86
6	E_g	932	932	0.00	21.42	0.75	0.86
7	E_u	1187	1187	0.00	0.00	0.00	0.00
7	E_u	1187	1187	0.00	0.00	0.00	0.00
8	E_u	621	621	0.00	0.00	0.00	0.00
8	E_u	621	621	0.00	0.00	0.00	0.00
9	T_1g	1170	1170	0.00	0.00	0.00	0.00
9	T_1g	1170	1170	0.00	0.00	0.75	0.86
9	T_1g	1170	1170	0.00	0.00	0.75	0.86
10	T_1u	3131	3131	123.66	0.00	0.00	0.00
10	T_1u	3131	3131	123.66	0.00	0.00	0.00
10	T_1u	3131	3131	123.66	0.00	0.00	0.00
11	T_1u	1283	1283	5.36	0.00	0.00	0.00
11	T_1u	1283	1283	5.36	0.00	0.00	0.00
11	T_1u	1283	1283	5.36	0.00	0.00	0.00
12	T_1u	885	885	10.59	0.00	0.00	0.00
12	T_1u	885	885	10.59	0.00	0.00	0.00
12	T_1u	885	885	10.59	0.00	0.00	0.00
13	T_2g	3124	3124	0.00	249.50	0.75	0.86
13	T_2g	3124	3124	0.00	249.50	0.75	0.86
13	T_2g	3124	3124	0.00	249.50	0.75	0.86
14	T_2g	1236	1236	0.00	5.75	0.75	0.86
14	T_2g	1236	1236	0.00	5.75	0.75	0.86
14	T_2g	1236	1236	0.00	5.75	0.75	0.86
15	T_2g	856	856	0.00	1.81	0.75	0.86
15	T_2g	856	856	0.00	1.81	0.75	0.86
15	T_2g	856	856	0.00	1.81	0.75	0.86
16	T_2g	678	678	0.00	0.62	0.75	0.86
16	T_2g	678	678	0.00	0.62	0.75	0.86
16	T_2g	678	678	0.00	0.62	0.75	0.86
17	T_2u	1087	1087	0.00	0.00	0.00	0.00
17	T_2u	1087	1087	0.00	0.00	0.00	0.00
17	T_2u	1087	1087	0.00	0.00	0.00	0.00
18	T_2u	855	855	0.00	0.00	0.00	0.00
18	T_2u	855	855	0.00	0.00	0.00	0.00
18	T_2u	855	855	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29506.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29506.5 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 mPW1PW91/6-311+G(3df,2p)

A	B	C
0.11338	0.11338	0.11338

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

Geometric Data calculated at mPW1PW91/6-311+G(3df,2p)

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	0.780	0.780
C2	-0.780	0.780	0.780
C3	0.780	0.780	-0.780
C4	-0.780	0.780	-0.780
C5	0.780	-0.780	0.780
C6	-0.780	-0.780	0.780
C7	0.780	-0.780	-0.780
C8	-0.780	-0.780	-0.780
H9	1.407	1.407	1.407
H10	-1.407	1.407	1.407
H11	1.407	1.407	-1.407
H12	-1.407	1.407	-1.407
H13	1.407	-1.407	1.407
H14	-1.407	-1.407	1.407
H15	1.407	-1.407	-1.407
H16	-1.407	-1.407	-1.407

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5596	1.5596	2.2056	1.5596	2.2056	2.2056	2.7013	1.0867	2.3601	2.3601	3.1559	2.3601	3.1559	3.1559	3.7880
C2	1.5596		2.2056	1.5596	2.2056	1.5596	2.7013	2.2056	2.3601	1.0867	3.1559	2.3601	3.1559	2.3601	3.7880	3.1559
C3	1.5596	2.2056		1.5596	2.2056	2.7013	1.5596	2.2056	2.3601	3.1559	1.0867	2.3601	3.1559	3.7880	2.3601	3.1559
C4	2.2056	1.5596	1.5596		2.7013	2.2056	2.2056	1.5596	3.1559	2.3601	2.3601	1.0867	3.7880	3.1559	3.1559	2.3601
C5	1.5596	2.2056	2.2056	2.7013		1.5596	1.5596	2.2056	2.3601	3.1559	3.1559	3.7880	1.0867	2.3601	2.3601	3.1559
C6	2.2056	1.5596	2.7013	2.2056	1.5596		2.2056	1.5596	3.1559	2.3601	3.7880	3.1559	2.3601	1.0867	3.1559	2.3601
C7	2.2056	2.7013	1.5596	2.2056	1.5596	2.2056		1.5596	3.1559	3.7880	2.3601	3.1559	2.3601	3.1559	1.0867	2.3601
C8	2.7013	2.2056	2.2056	1.5596	2.2056	1.5596	1.5596		3.7880	3.1559	3.1559	2.3601	3.1559	2.3601	2.3601	1.0867
H9	1.0867	2.3601	2.3601	3.1559	2.3601	3.1559	3.1559	3.7880		2.8144	2.8144	3.9802	2.8144	3.9802	3.9802	4.8747
H10	2.3601	1.0867	3.1559	2.3601	3.1559	2.3601	3.7880	3.1559	2.8144		3.9802	2.8144	3.9802	2.8144	4.8747	3.9802
H11	2.3601	3.1559	1.0867	2.3601	3.1559	3.7880	2.3601	3.1559	2.8144	3.9802		2.8144	3.9802	4.8747	2.8144	3.9802
H12	3.1559	2.3601	2.3601	1.0867	3.7880	3.1559	3.1559	2.3601	3.9802	2.8144	2.8144		4.8747	3.9802	3.9802	2.8144
H13	2.3601	3.1559	3.1559	3.7880	1.0867	2.3601	2.3601	3.1559	2.8144	3.9802	3.9802	4.8747		2.8144	2.8144	3.9802
H14	3.1559	2.3601	3.7880	3.1559	2.3601	1.0867	3.1559	2.3601	3.9802	2.8144	4.8747	3.9802	2.8144		3.9802	2.8144
H15	3.1559	3.7880	2.3601	3.1559	2.3601	3.1559	1.0867	2.3601	3.9802	4.8747	2.8144	3.9802	2.8144	3.9802		2.8144
H16	3.7880	3.1559	3.1559	2.3601	3.1559	2.3601	2.3601	1.0867	4.8747	3.9802	3.9802	2.8144	3.9802	2.8144	2.8144

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 mPW1PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.084
2	C	-0.084
3	C	-0.084
4	C	-0.084
5	C	-0.084
6	C	-0.084
7	C	-0.084
8	C	-0.084
9	H	0.084
10	H	0.084
11	H	0.084
12	H	0.084
13	H	0.084
14	H	0.084
15	H	0.084
16	H	0.084

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	-46.535	0.000	0.000
y	0.000	-46.535	0.000
z	0.000	0.000	-46.535

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	11.225	0.000	0.000
y	0.000	11.225	0.000
z	0.000	0.000	11.225

<r²> (average value of r²) Å²

<r²>	164.155
(<r²>)^1/2	12.812

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₈H₈ (cubane)