CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-309.405831
Energy at 298.15K	-309.415934
HF Energy	-309.405831
Nuclear repulsion energy	368.562920

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 M06-2X/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	3169	3169	0.00	575.26	0.00	0.00
2	A_1g	1045	1045	0.00	59.88	0.00	0.00
3	A_2u	3139	3139	0.00	0.00	0.00	0.00
4	A_2u	1032	1032	0.00	0.00	0.00	0.00
5	E_g	1148	1148	0.00	0.21	0.75	0.86
5	E_g	1148	1148	0.00	0.21	0.75	0.86
6	E_g	933	933	0.00	28.10	0.75	0.86
6	E_g	933	933	0.00	28.10	0.75	0.86
7	E_u	1179	1179	0.00	0.00	0.00	0.00
7	E_u	1179	1179	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	0.00	0.00
9	T_1g	1168	1168	0.00	0.00	0.00	0.00
9	T_1g	1168	1168	0.00	0.00	0.00	0.00
10	T_1u	3153	3153	89.99	0.00	0.00	0.00
10	T_1u	3153	3153	89.99	0.00	0.00	0.00
10	T_1u	3153	3153	89.99	0.00	0.00	0.00
11	T_1u	1286	1286	5.86	0.00	0.00	0.00
11	T_1u	1286	1286	5.86	0.00	0.00	0.00
11	T_1u	1286	1286	5.86	0.00	0.00	0.00
12	T_1u	889	889	11.94	0.00	0.00	0.00
12	T_1u	889	889	11.94	0.00	0.00	0.00
12	T_1u	889	889	11.94	0.00	0.00	0.00
13	T_2g	3147	3147	0.00	229.65	0.75	0.86
13	T_2g	3147	3147	0.00	229.65	0.75	0.86
13	T_2g	3147	3147	0.00	229.65	0.75	0.86
14	T_2g	1241	1241	0.00	7.02	0.75	0.86
14	T_2g	1241	1241	0.00	7.02	0.75	0.86
14	T_2g	1241	1241	0.00	7.02	0.75	0.86
15	T_2g	858	858	0.00	5.55	0.75	0.86
15	T_2g	858	858	0.00	5.55	0.75	0.86
15	T_2g	858	858	0.00	5.55	0.75	0.86
16	T_2g	675	675	0.00	1.70	0.75	0.86
16	T_2g	675	675	0.00	1.70	0.75	0.86
16	T_2g	675	675	0.00	1.70	0.75	0.86
17	T_2u	1101	1101	0.00	0.00	0.00	0.00
17	T_2u	1101	1101	0.00	0.00	0.00	0.00
17	T_2u	1101	1101	0.00	0.00	0.00	0.00
18	T_2u	858	858	0.00	0.00	0.00	0.00
18	T_2u	858	858	0.00	0.00	0.00	0.00
18	T_2u	858	858	0.00	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 29637.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29637.7 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 M06-2X/6-311G**

A	B	C
0.11296	0.11296	0.11296

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is O_h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	0.781	0.781
C2	-0.781	0.781	0.781
C3	0.781	0.781	-0.781
C4	-0.781	0.781	-0.781
C5	0.781	-0.781	0.781
C6	-0.781	-0.781	0.781
C7	0.781	-0.781	-0.781
C8	-0.781	-0.781	-0.781
H9	1.409	1.409	1.409
H10	-1.409	1.409	1.409
H11	1.409	1.409	-1.409
H12	-1.409	1.409	-1.409
H13	1.409	-1.409	1.409
H14	-1.409	-1.409	1.409
H15	1.409	-1.409	-1.409
H16	-1.409	-1.409	-1.409

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5628	1.5628	2.2101	1.5628	2.2101	2.2101	2.7068	1.0871	2.3634	2.3634	3.1607	2.3634	3.1607	3.1607	3.7939
C2	1.5628		2.2101	1.5628	2.2101	1.5628	2.7068	2.2101	2.3634	1.0871	3.1607	2.3634	3.1607	2.3634	3.7939	3.1607
C3	1.5628	2.2101		1.5628	2.2101	2.7068	1.5628	2.2101	2.3634	3.1607	1.0871	2.3634	3.1607	3.7939	2.3634	3.1607
C4	2.2101	1.5628	1.5628		2.7068	2.2101	2.2101	1.5628	3.1607	2.3634	2.3634	1.0871	3.7939	3.1607	3.1607	2.3634
C5	1.5628	2.2101	2.2101	2.7068		1.5628	1.5628	2.2101	2.3634	3.1607	3.1607	3.7939	1.0871	2.3634	2.3634	3.1607
C6	2.2101	1.5628	2.7068	2.2101	1.5628		2.2101	1.5628	3.1607	2.3634	3.7939	3.1607	2.3634	1.0871	3.1607	2.3634
C7	2.2101	2.7068	1.5628	2.2101	1.5628	2.2101		1.5628	3.1607	3.7939	2.3634	3.1607	2.3634	3.1607	1.0871	2.3634
C8	2.7068	2.2101	2.2101	1.5628	2.2101	1.5628	1.5628		3.7939	3.1607	3.1607	2.3634	3.1607	2.3634	2.3634	1.0871
H9	1.0871	2.3634	2.3634	3.1607	2.3634	3.1607	3.1607	3.7939		2.8181	2.8181	3.9854	2.8181	3.9854	3.9854	4.8811
H10	2.3634	1.0871	3.1607	2.3634	3.1607	2.3634	3.7939	3.1607	2.8181		3.9854	2.8181	3.9854	2.8181	4.8811	3.9854
H11	2.3634	3.1607	1.0871	2.3634	3.1607	3.7939	2.3634	3.1607	2.8181	3.9854		2.8181	3.9854	4.8811	2.8181	3.9854
H12	3.1607	2.3634	2.3634	1.0871	3.7939	3.1607	3.1607	2.3634	3.9854	2.8181	2.8181		4.8811	3.9854	3.9854	2.8181
H13	2.3634	3.1607	3.1607	3.7939	1.0871	2.3634	2.3634	3.1607	2.8181	3.9854	3.9854	4.8811		2.8181	2.8181	3.9854
H14	3.1607	2.3634	3.7939	3.1607	2.3634	1.0871	3.1607	2.3634	3.9854	2.8181	4.8811	3.9854	2.8181		3.9854	2.8181
H15	3.1607	3.7939	2.3634	3.1607	2.3634	3.1607	1.0871	2.3634	3.9854	4.8811	2.8181	3.9854	2.8181	3.9854		2.8181
H16	3.7939	3.1607	3.1607	2.3634	3.1607	2.3634	2.3634	1.0871	4.8811	3.9854	3.9854	2.8181	3.9854	2.8181	2.8181

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 M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	-0.118
3	C	-0.118
4	C	-0.118
5	C	-0.118
6	C	-0.118
7	C	-0.118
8	C	-0.118
9	H	0.118
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.118
14	H	0.118
15	H	0.118
16	H	0.118

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	-46.768	0.000	0.000
y	0.000	-46.768	0.000
z	0.000	0.000	-46.768

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	10.407	0.000	0.000
y	0.000	10.407	0.000
z	0.000	0.000	10.407

<r²> (average value of r²) Å²

<r²>	164.780
(<r²>)^1/2	12.837

All results from a given calculation for C₈H₈ (cubane)

using model chemistry: M06-2X/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: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₈H₈ (cubane)