CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-309.092430
Energy at 298.15K	-309.102227
HF Energy	-309.092430
Nuclear repulsion energy	365.327479

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 PBEPBE/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	3059	3041	0.00	697.03	0.00	0.00
2	A_1g	1012	1006	0.00	51.91	0.00	0.00
3	A_2u	3022	3005	0.00	0.00	0.00	0.00
4	A_2u	1001	995	0.00	0.00	0.00	0.00
5	E_g	1084	1077	0.00	0.53	0.75	0.86
5	E_g	1084	1077	0.00	0.53	0.75	0.86
6	E_g	890	885	0.00	38.33	0.75	0.86
6	E_g	890	885	0.00	38.33	0.75	0.86
7	E_u	1130	1124	0.00	0.00	0.00	0.00
7	E_u	1130	1124	0.00	0.00	0.00	0.00
8	E_u	598	595	0.00	0.00	0.00	0.00
8	E_u	598	595	0.00	0.00	0.00	0.00
9	T_1g	1108	1102	0.00	0.00	0.00	0.00
9	T_1g	1108	1102	0.00	0.00	0.00	0.00
9	T_1g	1108	1102	0.00	0.00	0.00	0.00
10	T_1u	3040	3022	134.69	0.00	0.00	0.00
10	T_1u	3040	3022	134.69	0.00	0.00	0.00
10	T_1u	3040	3022	134.69	0.00	0.00	0.00
11	T_1u	1224	1216	3.70	0.00	0.00	0.00
11	T_1u	1224	1216	3.70	0.00	0.00	0.00
11	T_1u	1224	1216	3.70	0.00	0.00	0.00
12	T_1u	851	846	7.37	0.00	0.00	0.00
12	T_1u	851	846	7.37	0.00	0.00	0.00
12	T_1u	851	846	7.37	0.00	0.00	0.00
13	T_2g	3033	3016	0.00	297.57	0.75	0.86
13	T_2g	3033	3016	0.00	297.57	0.75	0.86
13	T_2g	3033	3016	0.00	297.57	0.75	0.86
14	T_2g	1182	1176	0.00	10.86	0.75	0.86
14	T_2g	1182	1176	0.00	10.86	0.75	0.86
14	T_2g	1182	1176	0.00	10.86	0.75	0.86
15	T_2g	817	813	0.00	7.03	0.75	0.86
15	T_2g	817	813	0.00	7.03	0.75	0.86
15	T_2g	817	813	0.00	7.03	0.75	0.86
16	T_2g	652	649	0.00	0.38	0.75	0.86
16	T_2g	652	649	0.00	0.38	0.75	0.86
16	T_2g	652	649	0.00	0.38	0.75	0.86
17	T_2u	1040	1034	0.00	0.00	0.00	0.00
17	T_2u	1040	1034	0.00	0.00	0.00	0.00
17	T_2u	1040	1034	0.00	0.00	0.00	0.00
18	T_2u	813	808	0.00	0.00	0.00	0.00
18	T_2u	813	808	0.00	0.00	0.00	0.00
18	T_2u	813	808	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28388.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 28223.7 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 PBEPBE/cc-pVDZ

A	B	C
0.11105	0.11105	0.11105

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

Geometric Data calculated at PBEPBE/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	1.426	1.426	1.426
H10	-1.426	1.426	1.426
H11	1.426	1.426	-1.426
H12	-1.426	1.426	-1.426
H13	1.426	-1.426	1.426
H14	-1.426	-1.426	1.426
H15	1.426	-1.426	-1.426
H16	-1.426	-1.426	-1.426

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5747	1.5747	2.2270	1.5747	2.2270	2.2270	2.7275	1.1058	2.3902	2.3902	3.1943	2.3902	3.1943	3.1943	3.8332
C2	1.5747		2.2270	1.5747	2.2270	1.5747	2.7275	2.2270	2.3902	1.1058	3.1943	2.3902	3.1943	2.3902	3.8332	3.1943
C3	1.5747	2.2270		1.5747	2.2270	2.7275	1.5747	2.2270	2.3902	3.1943	1.1058	2.3902	3.1943	3.8332	2.3902	3.1943
C4	2.2270	1.5747	1.5747		2.7275	2.2270	2.2270	1.5747	3.1943	2.3902	2.3902	1.1058	3.8332	3.1943	3.1943	2.3902
C5	1.5747	2.2270	2.2270	2.7275		1.5747	1.5747	2.2270	2.3902	3.1943	3.1943	3.8332	1.1058	2.3902	2.3902	3.1943
C6	2.2270	1.5747	2.7275	2.2270	1.5747		2.2270	1.5747	3.1943	2.3902	3.8332	3.1943	2.3902	1.1058	3.1943	2.3902
C7	2.2270	2.7275	1.5747	2.2270	1.5747	2.2270		1.5747	3.1943	3.8332	2.3902	3.1943	2.3902	3.1943	1.1058	2.3902
C8	2.7275	2.2270	2.2270	1.5747	2.2270	1.5747	1.5747		3.8332	3.1943	3.1943	2.3902	3.1943	2.3902	2.3902	1.1058
H9	1.1058	2.3902	2.3902	3.1943	2.3902	3.1943	3.1943	3.8332		2.8515	2.8515	4.0327	2.8515	4.0327	4.0327	4.9390
H10	2.3902	1.1058	3.1943	2.3902	3.1943	2.3902	3.8332	3.1943	2.8515		4.0327	2.8515	4.0327	2.8515	4.9390	4.0327
H11	2.3902	3.1943	1.1058	2.3902	3.1943	3.8332	2.3902	3.1943	2.8515	4.0327		2.8515	4.0327	4.9390	2.8515	4.0327
H12	3.1943	2.3902	2.3902	1.1058	3.8332	3.1943	3.1943	2.3902	4.0327	2.8515	2.8515		4.9390	4.0327	4.0327	2.8515
H13	2.3902	3.1943	3.1943	3.8332	1.1058	2.3902	2.3902	3.1943	2.8515	4.0327	4.0327	4.9390		2.8515	2.8515	4.0327
H14	3.1943	2.3902	3.8332	3.1943	2.3902	1.1058	3.1943	2.3902	4.0327	2.8515	4.9390	4.0327	2.8515		4.0327	2.8515
H15	3.1943	3.8332	2.3902	3.1943	2.3902	3.1943	1.1058	2.3902	4.0327	4.9390	2.8515	4.0327	2.8515	4.0327		2.8515
H16	3.8332	3.1943	3.1943	2.3902	3.1943	2.3902	2.3902	1.1058	4.9390	4.0327	4.0327	2.8515	4.0327	2.8515	2.8515

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 PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.051
2	C	0.051
3	C	0.051
4	C	0.051
5	C	0.051
6	C	0.051
7	C	0.051
8	C	0.051
9	H	-0.051
10	H	-0.051
11	H	-0.051
12	H	-0.051
13	H	-0.051
14	H	-0.051
15	H	-0.051
16	H	-0.051

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	-46.957	0.000	0.000
y	0.000	-46.957	0.000
z	0.000	0.000	-46.957

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	10.816	0.000	0.000
y	0.000	10.816	0.000
z	0.000	0.000	10.816

<r²> (average value of r²) Å²

<r²>	167.386
(<r²>)^1/2	12.938

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)