CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-307.281381
Energy at 298.15K	-307.291956
HF Energy	-307.281381
Nuclear repulsion energy	366.381141

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 HF/LANL2DZ

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	3366	3029	0.00	457.52	0.00	0.00
2	A_1g	1071	964	0.00	107.49	0.00	0.00
3	A_2u	3314	2982	0.00	0.00	0.00	0.00
4	A_2u	1181	1063	0.00	0.00	0.00	0.00
5	E_g	1239	1115	0.00	6.01	0.75	0.86
5	E_g	1239	1115	0.00	6.01	0.75	0.86
6	E_g	997	897	0.00	38.63	0.75	0.86
6	E_g	997	897	0.00	38.63	0.75	0.86
7	E_u	1330	1197	0.00	0.00	0.00	0.00
7	E_u	1330	1197	0.00	0.00	0.00	0.00
8	E_u	695	626	0.00	0.00	0.00	0.00
8	E_u	695	626	0.00	0.00	0.00	0.00
9	T_1g	1305	1174	0.00	0.00	0.00	0.00
9	T_1g	1305	1174	0.00	0.00	0.00	0.00
9	T_1g	1305	1174	0.00	0.00	0.00	0.00
10	T_1u	3338	3004	142.15	0.00	0.00	0.00
10	T_1u	3338	3004	142.15	0.00	0.00	0.00
10	T_1u	3338	3004	142.15	0.00	0.00	0.00
11	T_1u	1392	1252	4.38	0.00	0.00	0.00
11	T_1u	1392	1252	4.38	0.00	0.00	0.00
11	T_1u	1392	1252	4.38	0.00	0.00	0.00
12	T_1u	928	835	21.95	0.00	0.00	0.00
12	T_1u	928	835	21.95	0.00	0.00	0.00
12	T_1u	928	835	21.95	0.00	0.00	0.00
13	T_2g	3325	2992	0.00	159.15	0.75	0.86
13	T_2g	3325	2992	0.00	159.15	0.75	0.86
13	T_2g	3325	2992	0.00	159.15	0.75	0.86
14	T_2g	1370	1233	0.00	7.83	0.75	0.86
14	T_2g	1370	1233	0.00	7.83	0.75	0.86
14	T_2g	1370	1233	0.00	7.83	0.75	0.86
15	T_2g	917	825	0.00	5.79	0.75	0.86
15	T_2g	917	825	0.00	5.79	0.75	0.86
15	T_2g	917	825	0.00	5.79	0.75	0.86
16	T_2g	771	694	0.00	4.14	0.75	0.86
16	T_2g	771	694	0.00	4.14	0.75	0.86
16	T_2g	771	694	0.00	4.14	0.75	0.86
17	T_2u	1214	1093	0.00	0.00	0.00	0.00
17	T_2u	1214	1093	0.00	0.00	0.00	0.00
17	T_2u	1214	1093	0.00	0.00	0.00	0.00
18	T_2u	923	831	0.00	0.00	0.00	0.00
18	T_2u	923	831	0.00	0.00	0.00	0.00
18	T_2u	923	831	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31951.3 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 28752.9 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 HF/LANL2DZ

A	B	C
0.11148	0.11148	0.11148

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

Geometric Data calculated at HF/LANL2DZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	0.788	0.788
C2	-0.788	0.788	0.788
C3	0.788	0.788	-0.788
C4	-0.788	0.788	-0.788
C5	0.788	-0.788	0.788
C6	-0.788	-0.788	0.788
C7	0.788	-0.788	-0.788
C8	-0.788	-0.788	-0.788
H9	1.409	1.409	1.409
H10	-1.409	1.409	1.409
H11	1.409	1.409	-1.409
H12	-1.409	1.409	-1.409
H13	1.409	-1.409	1.409
H14	-1.409	-1.409	1.409
H15	1.409	-1.409	-1.409
H16	-1.409	-1.409	-1.409

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5760	1.5760	2.2287	1.5760	2.2287	2.2287	2.7296	1.0754	2.3658	2.3658	3.1683	2.3658	3.1683	3.1683	3.8051
C2	1.5760		2.2287	1.5760	2.2287	1.5760	2.7296	2.2287	2.3658	1.0754	3.1683	2.3658	3.1683	2.3658	3.8051	3.1683
C3	1.5760	2.2287		1.5760	2.2287	2.7296	1.5760	2.2287	2.3658	3.1683	1.0754	2.3658	3.1683	3.8051	2.3658	3.1683
C4	2.2287	1.5760	1.5760		2.7296	2.2287	2.2287	1.5760	3.1683	2.3658	2.3658	1.0754	3.8051	3.1683	3.1683	2.3658
C5	1.5760	2.2287	2.2287	2.7296		1.5760	1.5760	2.2287	2.3658	3.1683	3.1683	3.8051	1.0754	2.3658	2.3658	3.1683
C6	2.2287	1.5760	2.7296	2.2287	1.5760		2.2287	1.5760	3.1683	2.3658	3.8051	3.1683	2.3658	1.0754	3.1683	2.3658
C7	2.2287	2.7296	1.5760	2.2287	1.5760	2.2287		1.5760	3.1683	3.8051	2.3658	3.1683	2.3658	3.1683	1.0754	2.3658
C8	2.7296	2.2287	2.2287	1.5760	2.2287	1.5760	1.5760		3.8051	3.1683	3.1683	2.3658	3.1683	2.3658	2.3658	1.0754
H9	1.0754	2.3658	2.3658	3.1683	2.3658	3.1683	3.1683	3.8051		2.8178	2.8178	3.9849	2.8178	3.9849	3.9849	4.8805
H10	2.3658	1.0754	3.1683	2.3658	3.1683	2.3658	3.8051	3.1683	2.8178		3.9849	2.8178	3.9849	2.8178	4.8805	3.9849
H11	2.3658	3.1683	1.0754	2.3658	3.1683	3.8051	2.3658	3.1683	2.8178	3.9849		2.8178	3.9849	4.8805	2.8178	3.9849
H12	3.1683	2.3658	2.3658	1.0754	3.8051	3.1683	3.1683	2.3658	3.9849	2.8178	2.8178		4.8805	3.9849	3.9849	2.8178
H13	2.3658	3.1683	3.1683	3.8051	1.0754	2.3658	2.3658	3.1683	2.8178	3.9849	3.9849	4.8805		2.8178	2.8178	3.9849
H14	3.1683	2.3658	3.8051	3.1683	2.3658	1.0754	3.1683	2.3658	3.9849	2.8178	4.8805	3.9849	2.8178		3.9849	2.8178
H15	3.1683	3.8051	2.3658	3.1683	2.3658	3.1683	1.0754	2.3658	3.9849	4.8805	2.8178	3.9849	2.8178	3.9849		2.8178
H16	3.8051	3.1683	3.1683	2.3658	3.1683	2.3658	2.3658	1.0754	4.8805	3.9849	3.9849	2.8178	3.9849	2.8178	2.8178

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 HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	C	-0.240
3	C	-0.240
4	C	-0.240
5	C	-0.240
6	C	-0.240
7	C	-0.240
8	C	-0.240
9	H	0.240
10	H	0.240
11	H	0.240
12	H	0.240
13	H	0.240
14	H	0.240
15	H	0.240
16	H	0.240

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	-47.796	0.000	0.000
y	0.000	-47.796	0.000
z	0.000	0.000	-47.796

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	9.661	0.000	0.000
y	0.000	9.661	0.000
z	0.000	0.000	9.661

<r²> (average value of r²) Å²

<r²>	166.902
(<r²>)^1/2	12.919

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: HF/LANL2DZ

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)