CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-309.492406
Energy at 298.15K	-309.502397
HF Energy	-309.492406
Nuclear repulsion energy	366.022299

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 B3LYPultrafine/daug-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	3130	3130	0.00	6568.59	0.00	0.00
2	A_1g	1017	1017	0.00	52158.35	0.00	0.00
3	A_2u	3094	3094	0.00	0.00	0.00	0.00
4	A_2u	1046	1046	0.00	0.00	0.00	0.00
5	E_g	1108	1108	0.00	3318.95	0.75	0.86
5	E_g	1108	1108	0.00	3319.70	0.75	0.86
6	E_g	906	906	0.00	1846.22	0.75	0.86
6	E_g	906	906	0.00	1844.50	0.75	0.86
7	E_u	1169	1169	0.00	0.00	0.00	0.00
7	E_u	1169	1169	0.00	0.00	0.00	0.00
8	E_u	612	612	0.00	0.00	0.00	0.00
8	E_u	612	612	0.00	0.00	0.00	0.00
9	T_1g	1154	1154	0.00	0.00	0.75	0.86
9	T_1g	1154	1154	0.00	0.00	0.75	0.86
9	T_1g	1154	1154	0.00	0.00	0.75	0.86
10	T_1u	3112	3112	140.23	0.00	0.00	0.00
10	T_1u	3112	3112	140.23	0.00	0.00	0.00
10	T_1u	3112	3112	140.23	0.00	0.00	0.00
11	T_1u	1260	1260	3.93	0.00	0.00	0.00
11	T_1u	1260	1260	3.93	0.00	0.00	0.00
11	T_1u	1260	1260	3.93	0.00	0.00	0.00
12	T_1u	861	861	9.52	0.00	0.00	0.00
12	T_1u	861	861	9.52	0.00	0.00	0.00
12	T_1u	861	861	9.52	0.00	0.00	0.00
13	T_2g	3103	3103	0.00	3945.03	0.75	0.86
13	T_2g	3103	3103	0.00	3944.15	0.75	0.86
13	T_2g	3103	3103	0.00	3946.70	0.75	0.86
14	T_2g	1214	1214	0.00	224.87	0.75	0.86
14	T_2g	1214	1214	0.00	225.11	0.75	0.86
14	T_2g	1214	1214	0.00	224.47	0.75	0.86
15	T_2g	832	832	0.00	923.98	0.75	0.86
15	T_2g	832	832	0.00	923.42	0.75	0.86
15	T_2g	832	832	0.00	923.97	0.75	0.86
16	T_2g	674	674	0.00	531.87	0.75	0.86
16	T_2g	674	674	0.00	531.71	0.75	0.86
16	T_2g	674	674	0.00	531.11	0.75	0.86
17	T_2u	1064	1064	0.00	0.00	0.00	0.00
17	T_2u	1064	1064	0.00	0.00	0.00	0.00
17	T_2u	1064	1064	0.00	0.00	0.00	0.00
18	T_2u	830	830	0.00	0.00	0.00	0.00
18	T_2u	830	830	0.00	0.00	0.00	0.00
18	T_2u	830	830	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29095.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29095.4 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 B3LYPultrafine/daug-cc-pVDZ

A	B	C
0.11140	0.11140	0.11140

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

Geometric Data calculated at B3LYPultrafine/daug-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	1.418	1.418	1.418
H10	-1.418	1.418	1.418
H11	1.418	1.418	-1.418
H12	-1.418	1.418	-1.418
H13	1.418	-1.418	1.418
H14	-1.418	-1.418	1.418
H15	1.418	-1.418	-1.418
H16	-1.418	-1.418	-1.418

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5738	1.5738	2.2256	1.5738	2.2256	2.2256	2.7258	1.0940	2.3794	2.3794	3.1822	2.3794	3.1822	3.1822	3.8198
C2	1.5738		2.2256	1.5738	2.2256	1.5738	2.7258	2.2256	2.3794	1.0940	3.1822	2.3794	3.1822	2.3794	3.8198	3.1822
C3	1.5738	2.2256		1.5738	2.2256	2.7258	1.5738	2.2256	2.3794	3.1822	1.0940	2.3794	3.1822	3.8198	2.3794	3.1822
C4	2.2256	1.5738	1.5738		2.7258	2.2256	2.2256	1.5738	3.1822	2.3794	2.3794	1.0940	3.8198	3.1822	3.1822	2.3794
C5	1.5738	2.2256	2.2256	2.7258		1.5738	1.5738	2.2256	2.3794	3.1822	3.1822	3.8198	1.0940	2.3794	2.3794	3.1822
C6	2.2256	1.5738	2.7258	2.2256	1.5738		2.2256	1.5738	3.1822	2.3794	3.8198	3.1822	2.3794	1.0940	3.1822	2.3794
C7	2.2256	2.7258	1.5738	2.2256	1.5738	2.2256		1.5738	3.1822	3.8198	2.3794	3.1822	2.3794	3.1822	1.0940	2.3794
C8	2.7258	2.2256	2.2256	1.5738	2.2256	1.5738	1.5738		3.8198	3.1822	3.1822	2.3794	3.1822	2.3794	2.3794	1.0940
H9	1.0940	2.3794	2.3794	3.1822	2.3794	3.1822	3.1822	3.8198		2.8370	2.8370	4.0121	2.8370	4.0121	4.0121	4.9138
H10	2.3794	1.0940	3.1822	2.3794	3.1822	2.3794	3.8198	3.1822	2.8370		4.0121	2.8370	4.0121	2.8370	4.9138	4.0121
H11	2.3794	3.1822	1.0940	2.3794	3.1822	3.8198	2.3794	3.1822	2.8370	4.0121		2.8370	4.0121	4.9138	2.8370	4.0121
H12	3.1822	2.3794	2.3794	1.0940	3.8198	3.1822	3.1822	2.3794	4.0121	2.8370	2.8370		4.9138	4.0121	4.0121	2.8370
H13	2.3794	3.1822	3.1822	3.8198	1.0940	2.3794	2.3794	3.1822	2.8370	4.0121	4.0121	4.9138		2.8370	2.8370	4.0121
H14	3.1822	2.3794	3.8198	3.1822	2.3794	1.0940	3.1822	2.3794	4.0121	2.8370	4.9138	4.0121	2.8370		4.0121	2.8370
H15	3.1822	3.8198	2.3794	3.1822	2.3794	3.1822	1.0940	2.3794	4.0121	4.9138	2.8370	4.0121	2.8370	4.0121		2.8370
H16	3.8198	3.1822	3.1822	2.3794	3.1822	2.3794	2.3794	1.0940	4.9138	4.0121	4.0121	2.8370	4.0121	2.8370	2.8370

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 B3LYPultrafine/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.843
2	C	0.843
3	C	0.843
4	C	0.843
5	C	0.843
6	C	0.843
7	C	0.843
8	C	0.843
9	H	-0.843
10	H	-0.843
11	H	-0.843
12	H	-0.843
13	H	-0.843
14	H	-0.843
15	H	-0.843
16	H	-0.843

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	-47.350	0.000	0.000
y	0.000	-47.350	0.000
z	0.000	0.000	-47.350

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	11.681	0.000	0.000
y	0.000	11.681	0.000
z	0.000	0.000	11.681

<r²> (average value of r²) Å²

<r²>	167.026
(<r²>)^1/2	12.924

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C8H8 (cubane)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)