CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-309.400473
Energy at 298.15K	-309.410233
HF Energy	-309.400473
Nuclear repulsion energy	364.590124

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/cc-pVTZ

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	3043	3034	0.00	756.00	0.00	0.00
2	A_1g	976	973	0.00	62.10	0.00	0.00
3	A_2u	3007	2998	0.00	0.00	0.00	0.00
4	A_2u	1020	1017	0.00	0.00	0.00	0.00
5	E_g	1062	1059	0.00	0.72	0.75	0.86
5	E_g	1062	1059	0.00	0.72	0.75	0.86
6	E_g	878	875	0.00	28.79	0.75	0.86
6	E_g	878	875	0.00	28.79	0.75	0.86
7	E_u	1145	1142	0.00	0.00	0.00	0.00
7	E_u	1145	1142	0.00	0.00	0.00	0.00
8	E_u	602	600	0.00	0.00	0.00	0.00
8	E_u	602	600	0.00	0.00	0.00	0.00
9	T_1g	1127	1123	0.00	0.00	0.00	0.00
9	T_1g	1127	1123	0.00	0.00	0.00	0.00
9	T_1g	1127	1123	0.00	0.00	0.00	0.00
10	T_1u	3024	3015	155.44	0.00	0.00	0.00
10	T_1u	3024	3015	155.44	0.00	0.00	0.00
10	T_1u	3024	3015	155.44	0.00	0.00	0.00
11	T_1u	1219	1215	3.68	0.00	0.00	0.00
11	T_1u	1219	1215	3.68	0.00	0.00	0.00
11	T_1u	1219	1215	3.68	0.00	0.00	0.00
12	T_1u	829	826	8.06	0.00	0.00	0.00
12	T_1u	829	826	8.06	0.00	0.00	0.00
12	T_1u	829	826	8.06	0.00	0.00	0.00
13	T_2g	3017	3008	0.00	301.40	0.75	0.86
13	T_2g	3017	3008	0.00	301.40	0.75	0.86
13	T_2g	3017	3008	0.00	301.40	0.75	0.86
14	T_2g	1168	1165	0.00	8.63	0.75	0.86
14	T_2g	1168	1165	0.00	8.63	0.75	0.86
14	T_2g	1168	1165	0.00	8.63	0.75	0.86
15	T_2g	802	799	0.00	3.59	0.75	0.86
15	T_2g	802	799	0.00	3.59	0.75	0.86
15	T_2g	802	799	0.00	3.59	0.75	0.86
16	T_2g	661	659	0.00	0.52	0.75	0.86
16	T_2g	661	659	0.00	0.52	0.75	0.86
16	T_2g	661	659	0.00	0.52	0.75	0.86
17	T_2u	1015	1012	0.00	0.00	0.00	0.00
17	T_2u	1015	1012	0.00	0.00	0.00	0.00
17	T_2u	1015	1012	0.00	0.00	0.00	0.00
18	T_2u	800	797	0.00	0.00	0.00	0.00
18	T_2u	800	797	0.00	0.00	0.00	0.00
18	T_2u	800	797	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28202.8 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 28118.2 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/cc-pVTZ

A	B	C
0.11049	0.11049	0.11049

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.791	0.791	0.791
C2	-0.791	0.791	0.791
C3	0.791	0.791	-0.791
C4	-0.791	0.791	-0.791
C5	0.791	-0.791	0.791
C6	-0.791	-0.791	0.791
C7	0.791	-0.791	-0.791
C8	-0.791	-0.791	-0.791
H9	1.422	1.422	1.422
H10	-1.422	1.422	1.422
H11	1.422	1.422	-1.422
H12	-1.422	1.422	-1.422
H13	1.422	-1.422	1.422
H14	-1.422	-1.422	1.422
H15	1.422	-1.422	-1.422
H16	-1.422	-1.422	-1.422

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5811	1.5811	2.2360	1.5811	2.2360	2.2360	2.7385	1.0930	2.3853	2.3853	3.1914	2.3853	3.1914	3.1914	3.8315
C2	1.5811		2.2360	1.5811	2.2360	1.5811	2.7385	2.2360	2.3853	1.0930	3.1914	2.3853	3.1914	2.3853	3.8315	3.1914
C3	1.5811	2.2360		1.5811	2.2360	2.7385	1.5811	2.2360	2.3853	3.1914	1.0930	2.3853	3.1914	3.8315	2.3853	3.1914
C4	2.2360	1.5811	1.5811		2.7385	2.2360	2.2360	1.5811	3.1914	2.3853	2.3853	1.0930	3.8315	3.1914	3.1914	2.3853
C5	1.5811	2.2360	2.2360	2.7385		1.5811	1.5811	2.2360	2.3853	3.1914	3.1914	3.8315	1.0930	2.3853	2.3853	3.1914
C6	2.2360	1.5811	2.7385	2.2360	1.5811		2.2360	1.5811	3.1914	2.3853	3.8315	3.1914	2.3853	1.0930	3.1914	2.3853
C7	2.2360	2.7385	1.5811	2.2360	1.5811	2.2360		1.5811	3.1914	3.8315	2.3853	3.1914	2.3853	3.1914	1.0930	2.3853
C8	2.7385	2.2360	2.2360	1.5811	2.2360	1.5811	1.5811		3.8315	3.1914	3.1914	2.3853	3.1914	2.3853	2.3853	1.0930
H9	1.0930	2.3853	2.3853	3.1914	2.3853	3.1914	3.1914	3.8315		2.8431	2.8431	4.0208	2.8431	4.0208	4.0208	4.9244
H10	2.3853	1.0930	3.1914	2.3853	3.1914	2.3853	3.8315	3.1914	2.8431		4.0208	2.8431	4.0208	2.8431	4.9244	4.0208
H11	2.3853	3.1914	1.0930	2.3853	3.1914	3.8315	2.3853	3.1914	2.8431	4.0208		2.8431	4.0208	4.9244	2.8431	4.0208
H12	3.1914	2.3853	2.3853	1.0930	3.8315	3.1914	3.1914	2.3853	4.0208	2.8431	2.8431		4.9244	4.0208	4.0208	2.8431
H13	2.3853	3.1914	3.1914	3.8315	1.0930	2.3853	2.3853	3.1914	2.8431	4.0208	4.0208	4.9244		2.8431	2.8431	4.0208
H14	3.1914	2.3853	3.8315	3.1914	2.3853	1.0930	3.1914	2.3853	4.0208	2.8431	4.9244	4.0208	2.8431		4.0208	2.8431
H15	3.1914	3.8315	2.3853	3.1914	2.3853	3.1914	1.0930	2.3853	4.0208	4.9244	2.8431	4.0208	2.8431	4.0208		2.8431
H16	3.8315	3.1914	3.1914	2.3853	3.1914	2.3853	2.3853	1.0930	4.9244	4.0208	4.0208	2.8431	4.0208	2.8431	2.8431

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/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.068
2	C	-0.068
3	C	-0.068
4	C	-0.068
5	C	-0.068
6	C	-0.068
7	C	-0.068
8	C	-0.068
9	H	0.068
10	H	0.068
11	H	0.068
12	H	0.068
13	H	0.068
14	H	0.068
15	H	0.068
16	H	0.068

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	-47.493	0.000	0.000
y	0.000	-47.493	0.000
z	0.000	0.000	-47.493

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	11.486	0.000	0.000
y	0.000	11.486	0.000
z	0.000	0.000	11.486

<r²> (average value of r²) Å²

<r²>	168.155
(<r²>)^1/2	12.967

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

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All results from a given calculation for C8H8 (cubane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)