CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-309.531512
Energy at 298.15K	-309.541529
HF Energy	-309.531512
Nuclear repulsion energy	366.808906

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 B3LYP/6-311G**

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	3123	3019	0.00	652.07	0.00	0.00
2	A_1g	1017	984	0.00	56.61	0.00	0.00
3	A_2u	3088	2985	0.00	0.00	0.00	0.00
4	A_2u	1048	1013	0.00	0.00	0.00	0.00
5	E_g	1113	1076	0.00	0.20	0.75	0.86
5	E_g	1113	1076	0.00	0.20	0.75	0.86
6	E_g	913	883	0.00	31.23	0.75	0.86
6	E_g	913	883	0.00	31.23	0.75	0.86
7	E_u	1179	1140	0.00	0.00	0.00	0.00
7	E_u	1179	1140	0.00	0.00	0.00	0.00
8	E_u	622	601	0.00	0.00	0.00	0.00
8	E_u	622	601	0.00	0.00	0.00	0.00
9	T_1g	1162	1123	0.00	0.00	0.00	0.00
9	T_1g	1162	1123	0.00	0.00	0.00	0.00
9	T_1g	1162	1123	0.00	0.00	0.00	0.00
10	T_1u	3104	3001	144.08	0.00	0.00	0.00
10	T_1u	3104	3001	144.08	0.00	0.00	0.00
10	T_1u	3104	3001	144.08	0.00	0.00	0.00
11	T_1u	1266	1224	5.14	0.00	0.00	0.00
11	T_1u	1266	1224	5.14	0.00	0.00	0.00
11	T_1u	1266	1224	5.14	0.00	0.00	0.00
12	T_1u	865	836	9.48	0.00	0.00	0.00
12	T_1u	865	836	9.48	0.00	0.00	0.00
12	T_1u	865	836	9.48	0.00	0.00	0.00
13	T_2g	3097	2994	0.00	279.98	0.75	0.86
13	T_2g	3097	2994	0.00	279.98	0.75	0.86
13	T_2g	3097	2994	0.00	279.98	0.75	0.86
14	T_2g	1221	1180	0.00	8.64	0.75	0.86
14	T_2g	1221	1180	0.00	8.64	0.75	0.86
14	T_2g	1221	1180	0.00	8.64	0.75	0.86
15	T_2g	839	811	0.00	5.68	0.75	0.86
15	T_2g	839	811	0.00	5.68	0.75	0.86
15	T_2g	839	811	0.00	5.68	0.75	0.86
16	T_2g	682	659	0.00	0.87	0.75	0.86
16	T_2g	682	659	0.00	0.87	0.75	0.86
16	T_2g	682	659	0.00	0.87	0.75	0.86
17	T_2u	1069	1033	0.00	0.00	0.00	0.00
17	T_2u	1069	1033	0.00	0.00	0.00	0.00
17	T_2u	1069	1033	0.00	0.00	0.00	0.00
18	T_2u	837	809	0.00	0.00	0.00	0.00
18	T_2u	837	809	0.00	0.00	0.00	0.00
18	T_2u	837	809	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29176.9 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 28208.2 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 B3LYP/6-311G**

A	B	C
0.11186	0.11186	0.11186

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	0.785	0.785
C2	-0.785	0.785	0.785
C3	0.785	0.785	-0.785
C4	-0.785	0.785	-0.785
C5	0.785	-0.785	0.785
C6	-0.785	-0.785	0.785
C7	0.785	-0.785	-0.785
C8	-0.785	-0.785	-0.785
H9	1.414	1.414	1.414
H10	-1.414	1.414	1.414
H11	1.414	1.414	-1.414
H12	-1.414	1.414	-1.414
H13	1.414	-1.414	1.414
H14	-1.414	-1.414	1.414
H15	1.414	-1.414	-1.414
H16	-1.414	-1.414	-1.414

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5709	1.5709	2.2216	1.5709	2.2216	2.2216	2.7210	1.0890	2.3726	2.3726	3.1737	2.3726	3.1737	3.1737	3.8099
C2	1.5709		2.2216	1.5709	2.2216	1.5709	2.7210	2.2216	2.3726	1.0890	3.1737	2.3726	3.1737	2.3726	3.8099	3.1737
C3	1.5709	2.2216		1.5709	2.2216	2.7210	1.5709	2.2216	2.3726	3.1737	1.0890	2.3726	3.1737	3.8099	2.3726	3.1737
C4	2.2216	1.5709	1.5709		2.7210	2.2216	2.2216	1.5709	3.1737	2.3726	2.3726	1.0890	3.8099	3.1737	3.1737	2.3726
C5	1.5709	2.2216	2.2216	2.7210		1.5709	1.5709	2.2216	2.3726	3.1737	3.1737	3.8099	1.0890	2.3726	2.3726	3.1737
C6	2.2216	1.5709	2.7210	2.2216	1.5709		2.2216	1.5709	3.1737	2.3726	3.8099	3.1737	2.3726	1.0890	3.1737	2.3726
C7	2.2216	2.7210	1.5709	2.2216	1.5709	2.2216		1.5709	3.1737	3.8099	2.3726	3.1737	2.3726	3.1737	1.0890	2.3726
C8	2.7210	2.2216	2.2216	1.5709	2.2216	1.5709	1.5709		3.8099	3.1737	3.1737	2.3726	3.1737	2.3726	2.3726	1.0890
H9	1.0890	2.3726	2.3726	3.1737	2.3726	3.1737	3.1737	3.8099		2.8284	2.8284	4.0000	2.8284	4.0000	4.0000	4.8989
H10	2.3726	1.0890	3.1737	2.3726	3.1737	2.3726	3.8099	3.1737	2.8284		4.0000	2.8284	4.0000	2.8284	4.8989	4.0000
H11	2.3726	3.1737	1.0890	2.3726	3.1737	3.8099	2.3726	3.1737	2.8284	4.0000		2.8284	4.0000	4.8989	2.8284	4.0000
H12	3.1737	2.3726	2.3726	1.0890	3.8099	3.1737	3.1737	2.3726	4.0000	2.8284	2.8284		4.8989	4.0000	4.0000	2.8284
H13	2.3726	3.1737	3.1737	3.8099	1.0890	2.3726	2.3726	3.1737	2.8284	4.0000	4.0000	4.8989		2.8284	2.8284	4.0000
H14	3.1737	2.3726	3.8099	3.1737	2.3726	1.0890	3.1737	2.3726	4.0000	2.8284	4.8989	4.0000	2.8284		4.0000	2.8284
H15	3.1737	3.8099	2.3726	3.1737	2.3726	3.1737	1.0890	2.3726	4.0000	4.8989	2.8284	4.0000	2.8284	4.0000		2.8284
H16	3.8099	3.1737	3.1737	2.3726	3.1737	2.3726	2.3726	1.0890	4.8989	4.0000	4.0000	2.8284	4.0000	2.8284	2.8284

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 B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.085
2	C	-0.085
3	C	-0.085
4	C	-0.085
5	C	-0.085
6	C	-0.085
7	C	-0.085
8	C	-0.085
9	H	0.085
10	H	0.085
11	H	0.085
12	H	0.085
13	H	0.085
14	H	0.085
15	H	0.085
16	H	0.085

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	-46.966	0.000	0.000
y	0.000	-46.966	0.000
z	0.000	0.000	-46.966

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	10.601	0.000	0.000
y	0.000	10.601	0.000
z	0.000	0.000	10.601

<r²> (average value of r²) Å²

<r²>	166.177
(<r²>)^1/2	12.891

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: B3LYP/6-311G**

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: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)