CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-309.394851
Energy at 298.15K	-309.404592
HF Energy	-309.394851
Nuclear repulsion energy	364.416342

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/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	3038	3021	0.00	831.60	0.00	0.00
2	A_1g	975	970	0.00	70.04	0.00	0.00
3	A_2u	3002	2986	0.00	0.00	0.00	0.00
4	A_2u	1018	1012	0.00	0.00	0.00	0.00
5	E_g	1060	1054	0.00	0.10	0.75	0.86
5	E_g	1060	1054	0.00	0.10	0.75	0.86
6	E_g	878	873	0.00	24.13	0.75	0.86
6	E_g	878	873	0.00	24.13	0.75	0.86
7	E_u	1143	1137	0.00	0.00	0.00	0.00
7	E_u	1143	1137	0.00	0.00	0.00	0.00
8	E_u	599	596	0.00	0.00	0.00	0.00
8	E_u	599	596	0.00	0.00	0.00	0.00
9	T_1g	1126	1119	0.00	0.00	0.00	0.00
9	T_1g	1126	1119	0.00	0.00	0.75	0.86
9	T_1g	1126	1119	0.00	0.00	0.75	0.86
10	T_1u	3019	3003	157.30	0.00	0.00	0.00
10	T_1u	3019	3003	157.30	0.00	0.00	0.00
10	T_1u	3019	3003	157.30	0.00	0.00	0.00
11	T_1u	1218	1211	4.15	0.00	0.00	0.00
11	T_1u	1218	1211	4.15	0.00	0.00	0.00
11	T_1u	1218	1211	4.15	0.00	0.00	0.00
12	T_1u	829	825	8.37	0.00	0.00	0.00
12	T_1u	829	825	8.37	0.00	0.00	0.00
12	T_1u	829	825	8.37	0.00	0.00	0.00
13	T_2g	3012	2996	0.00	307.14	0.75	0.86
13	T_2g	3012	2996	0.00	307.14	0.75	0.86
13	T_2g	3012	2996	0.00	307.14	0.75	0.86
14	T_2g	1166	1159	0.00	6.13	0.75	0.86
14	T_2g	1166	1159	0.00	6.13	0.75	0.86
14	T_2g	1166	1159	0.00	6.13	0.75	0.86
15	T_2g	801	797	0.00	1.47	0.75	0.86
15	T_2g	801	797	0.00	1.47	0.75	0.86
15	T_2g	801	797	0.00	1.47	0.75	0.86
16	T_2g	660	657	0.00	0.60	0.75	0.86
16	T_2g	660	657	0.00	0.60	0.75	0.86
16	T_2g	660	657	0.00	0.60	0.75	0.86
17	T_2u	1012	1007	0.00	0.00	0.00	0.00
17	T_2u	1012	1007	0.00	0.00	0.00	0.00
17	T_2u	1012	1007	0.00	0.00	0.00	0.00
18	T_2u	800	796	0.00	0.00	0.00	0.00
18	T_2u	800	796	0.00	0.00	0.00	0.00
18	T_2u	800	796	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 28162.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 28007.4 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/6-311+G(3df,2p)

A	B	C
0.11038	0.11038	0.11038

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

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

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		1.5818	1.5818	2.2370	1.5818	2.2370	2.2370	2.7398	1.0935	2.3864	2.3864	3.1929	2.3864	3.1929	3.1929	3.8333
C2	1.5818		2.2370	1.5818	2.2370	1.5818	2.7398	2.2370	2.3864	1.0935	3.1929	2.3864	3.1929	2.3864	3.8333	3.1929
C3	1.5818	2.2370		1.5818	2.2370	2.7398	1.5818	2.2370	2.3864	3.1929	1.0935	2.3864	3.1929	3.8333	2.3864	3.1929
C4	2.2370	1.5818	1.5818		2.7398	2.2370	2.2370	1.5818	3.1929	2.3864	2.3864	1.0935	3.8333	3.1929	3.1929	2.3864
C5	1.5818	2.2370	2.2370	2.7398		1.5818	1.5818	2.2370	2.3864	3.1929	3.1929	3.8333	1.0935	2.3864	2.3864	3.1929
C6	2.2370	1.5818	2.7398	2.2370	1.5818		2.2370	1.5818	3.1929	2.3864	3.8333	3.1929	2.3864	1.0935	3.1929	2.3864
C7	2.2370	2.7398	1.5818	2.2370	1.5818	2.2370		1.5818	3.1929	3.8333	2.3864	3.1929	2.3864	3.1929	1.0935	2.3864
C8	2.7398	2.2370	2.2370	1.5818	2.2370	1.5818	1.5818		3.8333	3.1929	3.1929	2.3864	3.1929	2.3864	2.3864	1.0935
H9	1.0935	2.3864	2.3864	3.1929	2.3864	3.1929	3.1929	3.8333		2.8444	2.8444	4.0226	2.8444	4.0226	4.0226	4.9267
H10	2.3864	1.0935	3.1929	2.3864	3.1929	2.3864	3.8333	3.1929	2.8444		4.0226	2.8444	4.0226	2.8444	4.9267	4.0226
H11	2.3864	3.1929	1.0935	2.3864	3.1929	3.8333	2.3864	3.1929	2.8444	4.0226		2.8444	4.0226	4.9267	2.8444	4.0226
H12	3.1929	2.3864	2.3864	1.0935	3.8333	3.1929	3.1929	2.3864	4.0226	2.8444	2.8444		4.9267	4.0226	4.0226	2.8444
H13	2.3864	3.1929	3.1929	3.8333	1.0935	2.3864	2.3864	3.1929	2.8444	4.0226	4.0226	4.9267		2.8444	2.8444	4.0226
H14	3.1929	2.3864	3.8333	3.1929	2.3864	1.0935	3.1929	2.3864	4.0226	2.8444	4.9267	4.0226	2.8444		4.0226	2.8444
H15	3.1929	3.8333	2.3864	3.1929	2.3864	3.1929	1.0935	2.3864	4.0226	4.9267	2.8444	4.0226	2.8444	4.0226		2.8444
H16	3.8333	3.1929	3.1929	2.3864	3.1929	2.3864	2.3864	1.0935	4.9267	4.0226	4.0226	2.8444	4.0226	2.8444	2.8444

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

Number	Element	Mulliken
1	C	-0.113
2	C	-0.113
3	C	-0.113
4	C	-0.113
5	C	-0.113
6	C	-0.113
7	C	-0.113
8	C	-0.113
9	H	0.113
10	H	0.113
11	H	0.113
12	H	0.113
13	H	0.113
14	H	0.113
15	H	0.113
16	H	0.113

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	-47.686	0.000	0.000
y	0.000	-47.686	0.000
z	0.000	0.000	-47.686

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	12.006	0.000	0.000
y	0.000	12.006	0.000
z	0.000	0.000	12.006

<r²> (average value of r²) Å²

<r²>	168.408
(<r²>)^1/2	12.977

All results from a given calculation for C₈H₈ (cubane)

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

States and conformations

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All results from a given calculation for C8H8 (cubane)

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

States and conformations

All results from a given calculation for C₈H₈ (cubane)