CCCBDB calculation results Page

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

Energy calculated at B1B95/daug-cc-pVTZ

	hartrees
Energy at 0K	-309.434464
Energy at 298.15K	-309.444519
HF Energy	-309.434464
Nuclear repulsion energy	370.433045

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 B1B95/daug-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	3152	3152	0.00	751.33	0.00	0.00
2	A_1g	1051	1051	0.00	70.32	0.00	0.00
3	A_2u	3115	3115	0.00	0.00	0.00	0.00
4	A_2u	1036	1036	0.00	0.00	0.00	0.00
5	E_g	1139	1139	0.00	0.22	0.75	0.86
5	E_g	1139	1139	0.00	0.22	0.75	0.86
6	E_g	933	933	0.00	21.55	0.75	0.86
6	E_g	933	933	0.00	21.55	0.75	0.86
7	E_u	1182	1182	0.00	0.00	0.00	0.00
7	E_u	1182	1182	0.00	0.00	0.00	0.00
8	E_u	619	619	0.00	0.00	0.00	0.00
8	E_u	619	619	0.00	0.00	0.00	0.00
9	T_1g	1168	1168	0.00	0.00	0.75	0.86
9	T_1g	1168	1168	0.00	0.00	0.75	0.86
9	T_1g	1168	1168	0.00	0.00	0.75	0.86
10	T_1u	3133	3133	127.42	0.00	0.00	0.00
10	T_1u	3133	3133	127.42	0.00	0.00	0.00
10	T_1u	3133	3133	127.42	0.00	0.00	0.00
11	T_1u	1284	1284	4.90	0.00	0.00	0.00
11	T_1u	1284	1284	4.90	0.00	0.00	0.00
11	T_1u	1284	1284	4.90	0.00	0.00	0.00
12	T_1u	890	890	9.98	0.00	0.00	0.00
12	T_1u	890	890	9.98	0.00	0.00	0.00
12	T_1u	890	890	9.98	0.00	0.00	0.00
13	T_2g	3125	3125	0.00	257.19	0.75	0.86
13	T_2g	3125	3125	0.00	257.19	0.75	0.86
13	T_2g	3125	3125	0.00	257.19	0.75	0.86
14	T_2g	1236	1236	0.00	5.88	0.75	0.86
14	T_2g	1236	1236	0.00	5.88	0.75	0.86
14	T_2g	1236	1236	0.00	5.88	0.75	0.86
15	T_2g	859	859	0.00	1.82	0.75	0.86
15	T_2g	859	859	0.00	1.82	0.75	0.86
15	T_2g	859	859	0.00	1.82	0.75	0.86
16	T_2g	665	665	0.00	0.46	0.75	0.86
16	T_2g	665	665	0.00	0.46	0.75	0.86
16	T_2g	665	665	0.00	0.46	0.75	0.86
17	T_2u	1090	1090	0.00	0.00	0.00	0.00
17	T_2u	1090	1090	0.00	0.00	0.00	0.00
17	T_2u	1090	1090	0.00	0.00	0.00	0.00
18	T_2u	856	856	0.00	0.00	0.00	0.00
18	T_2u	856	856	0.00	0.00	0.00	0.00
18	T_2u	856	856	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29508.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29508.2 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 B1B95/daug-cc-pVTZ

A	B	C
0.11413	0.11413	0.11413

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

Geometric Data calculated at B1B95/daug-cc-pVTZ

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.777	0.777	0.777
C2	-0.777	0.777	0.777
C3	0.777	0.777	-0.777
C4	-0.777	0.777	-0.777
C5	0.777	-0.777	0.777
C6	-0.777	-0.777	0.777
C7	0.777	-0.777	-0.777
C8	-0.777	-0.777	-0.777
H9	1.403	1.403	1.403
H10	-1.403	1.403	1.403
H11	1.403	1.403	-1.403
H12	-1.403	1.403	-1.403
H13	1.403	-1.403	1.403
H14	-1.403	-1.403	1.403
H15	1.403	-1.403	-1.403
H16	-1.403	-1.403	-1.403

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5542	1.5542	2.1980	1.5542	2.1980	2.1980	2.6920	1.0847	2.3535	2.3535	3.1466	2.3535	3.1466	3.1466	3.7767
C2	1.5542		2.1980	1.5542	2.1980	1.5542	2.6920	2.1980	2.3535	1.0847	3.1466	2.3535	3.1466	2.3535	3.7767	3.1466
C3	1.5542	2.1980		1.5542	2.1980	2.6920	1.5542	2.1980	2.3535	3.1466	1.0847	2.3535	3.1466	3.7767	2.3535	3.1466
C4	2.1980	1.5542	1.5542		2.6920	2.1980	2.1980	1.5542	3.1466	2.3535	2.3535	1.0847	3.7767	3.1466	3.1466	2.3535
C5	1.5542	2.1980	2.1980	2.6920		1.5542	1.5542	2.1980	2.3535	3.1466	3.1466	3.7767	1.0847	2.3535	2.3535	3.1466
C6	2.1980	1.5542	2.6920	2.1980	1.5542		2.1980	1.5542	3.1466	2.3535	3.7767	3.1466	2.3535	1.0847	3.1466	2.3535
C7	2.1980	2.6920	1.5542	2.1980	1.5542	2.1980		1.5542	3.1466	3.7767	2.3535	3.1466	2.3535	3.1466	1.0847	2.3535
C8	2.6920	2.1980	2.1980	1.5542	2.1980	1.5542	1.5542		3.7767	3.1466	3.1466	2.3535	3.1466	2.3535	2.3535	1.0847
H9	1.0847	2.3535	2.3535	3.1466	2.3535	3.1466	3.1466	3.7767		2.8067	2.8067	3.9693	2.8067	3.9693	3.9693	4.8614
H10	2.3535	1.0847	3.1466	2.3535	3.1466	2.3535	3.7767	3.1466	2.8067		3.9693	2.8067	3.9693	2.8067	4.8614	3.9693
H11	2.3535	3.1466	1.0847	2.3535	3.1466	3.7767	2.3535	3.1466	2.8067	3.9693		2.8067	3.9693	4.8614	2.8067	3.9693
H12	3.1466	2.3535	2.3535	1.0847	3.7767	3.1466	3.1466	2.3535	3.9693	2.8067	2.8067		4.8614	3.9693	3.9693	2.8067
H13	2.3535	3.1466	3.1466	3.7767	1.0847	2.3535	2.3535	3.1466	2.8067	3.9693	3.9693	4.8614		2.8067	2.8067	3.9693
H14	3.1466	2.3535	3.7767	3.1466	2.3535	1.0847	3.1466	2.3535	3.9693	2.8067	4.8614	3.9693	2.8067		3.9693	2.8067
H15	3.1466	3.7767	2.3535	3.1466	2.3535	3.1466	1.0847	2.3535	3.9693	4.8614	2.8067	3.9693	2.8067	3.9693		2.8067
H16	3.7767	3.1466	3.1466	2.3535	3.1466	2.3535	2.3535	1.0847	4.8614	3.9693	3.9693	2.8067	3.9693	2.8067	2.8067

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 B1B95/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.785
2	C	-0.785
3	C	-0.785
4	C	-0.785
5	C	-0.785
6	C	-0.785
7	C	-0.785
8	C	-0.785
9	H	0.785
10	H	0.785
11	H	0.785
12	H	0.785
13	H	0.785
14	H	0.785
15	H	0.785
16	H	0.785

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	-46.495	0.000	0.000
y	0.000	-46.495	0.000
z	0.000	0.000	-46.495

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	11.261	0.000	0.000
y	0.000	11.261	0.000
z	0.000	0.000	11.261

<r²> (average value of r²) Å²

<r²>	163.269
(<r²>)^1/2	12.778

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B1B95/daug-cc-pVTZ

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: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₈ (cubane)