CCCBDB listing of experimental data page 2

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H	TXWRERCHRDBNLG-UHFFFAOYSA-N	C12C3C4C1C5C4C3C25

State	Conformation
¹A_1G	OH

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	622.20	4.20	kJ mol^-1	webbook
Hfg(0K)		4.20	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1) vibrations

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A_1g	2995		1979Del/McC:7441
2	A_1g	1002
3	A_2u	2978
4	A_2u	839
5	E_g	1083
6	E_g	912
7	E_u	1151
8	E_u	617
9	T_1g	1130
10	T_1u	2978
11	T_1u	1230
12	T_1u	853
13	T_2g	2970
14	T_2g	1182
15	T_2g	821
16	T_2g	665
17	T_2u	1036
18	T_2u	829

vibrational zero-point energy: 28211.0 cm^-1 (from fundamental vibrations)
Calculated vibrational frequencies for C₈H₈ (cubane).

Rotational Constants (cm^-1)

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

A	B	C	reference	comment
0.11220	0.11220	0.11220	1984Pin/Mak:891

Calculated rotational constants for C₈H₈ (cubane).

Product of moments of inertia
3391650	amu³Å⁶		1.55302703838E-113	gm³ cm⁶

Geometric Data
picture of cubane

Point Group O_h

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.571		1	2			1998Kuc
rCH	1.097		1	9			1998Kuc	r0 values
aCCC	90		1	2	4			symmetry
aHCC	125.264		2	1	9			symmetry

Cartesians

Atom	x (Å)	y (Å)	z (Å)
C1	0.7854	0.7854	0.7854
C2	-0.7854	0.7854	0.7854
C3	0.7854	0.7854	-0.7854
C4	-0.7854	0.7854	-0.7854
C5	0.7854	-0.7854	0.7854
C6	-0.7854	-0.7854	0.7854
C7	0.7854	-0.7854	-0.7854
C8	-0.7854	-0.7854	-0.7854
H9	1.4188	1.4188	1.4188
H10	-1.4188	1.4188	1.4188
H11	1.4188	1.4188	-1.4188
H12	-1.4188	1.4188	-1.4188
H13	1.4188	-1.4188	1.4188
H14	-1.4188	-1.4188	1.4188
H15	1.4188	-1.4188	-1.4188
H16	-1.4188	-1.4188	-1.4188

Atom - Atom Distances bond lengths

Distances in Å

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5708	1.5708	2.2214	1.5708	2.2214	2.2214	2.7207	1.0970	2.3792	2.3792	3.1808	2.3792	3.1808	3.1808	3.8177
C2	1.5708		2.2214	1.5708	2.2214	1.5708	2.7207	2.2214	2.3792	1.0970	3.1808	2.3792	3.1808	2.3792	3.8177	3.1808
C3	1.5708	2.2214		1.5708	2.2214	2.7207	1.5708	2.2214	2.3792	3.1808	1.0970	2.3792	3.1808	3.8177	2.3792	3.1808
C4	2.2214	1.5708	1.5708		2.7207	2.2214	2.2214	1.5708	3.1808	2.3792	2.3792	1.0970	3.8177	3.1808	3.1808	2.3792
C5	1.5708	2.2214	2.2214	2.7207		1.5708	1.5708	2.2214	2.3792	3.1808	3.1808	3.8177	1.0970	2.3792	2.3792	3.1808
C6	2.2214	1.5708	2.7207	2.2214	1.5708		2.2214	1.5708	3.1808	2.3792	3.8177	3.1808	2.3792	1.0970	3.1808	2.3792
C7	2.2214	2.7207	1.5708	2.2214	1.5708	2.2214		1.5708	3.1808	3.8177	2.3792	3.1808	2.3792	3.1808	1.0970	2.3792
C8	2.7207	2.2214	2.2214	1.5708	2.2214	1.5708	1.5708		3.8177	3.1808	3.1808	2.3792	3.1808	2.3792	2.3792	1.0970
H9	1.0970	2.3792	2.3792	3.1808	2.3792	3.1808	3.1808	3.8177		2.8375	2.8375	4.0128	2.8375	4.0128	4.0128	4.9147
H10	2.3792	1.0970	3.1808	2.3792	3.1808	2.3792	3.8177	3.1808	2.8375		4.0128	2.8375	4.0128	2.8375	4.9147	4.0128
H11	2.3792	3.1808	1.0970	2.3792	3.1808	3.8177	2.3792	3.1808	2.8375	4.0128		2.8375	4.0128	4.9147	2.8375	4.0128
H12	3.1808	2.3792	2.3792	1.0970	3.8177	3.1808	3.1808	2.3792	4.0128	2.8375	2.8375		4.9147	4.0128	4.0128	2.8375
H13	2.3792	3.1808	3.1808	3.8177	1.0970	2.3792	2.3792	3.1808	2.8375	4.0128	4.0128	4.9147		2.8375	2.8375	4.0128
H14	3.1808	2.3792	3.8177	3.1808	2.3792	1.0970	3.1808	2.3792	4.0128	2.8375	4.9147	4.0128	2.8375		4.0128	2.8375
H15	3.1808	3.8177	2.3792	3.1808	2.3792	3.1808	1.0970	2.3792	4.0128	4.9147	2.8375	4.0128	2.8375	4.0128		2.8375
H16	3.8177	3.1808	3.1808	2.3792	3.1808	2.3792	2.3792	1.0970	4.9147	4.0128	4.0128	2.8375	4.0128	2.8375	2.8375

Calculated geometries for C₈H₈ (cubane).

Experimental Bond Angles (degrees) from cartesians

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

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
C-C	12
H-C	8

Connectivity

Atom 1	Atom 2
C1	C2
C1	C3
C1	C5
C1	H9
C2	C4
C2	C6
C2	H10
C3	C4
C3	C7
C3	H11
C4	C8
C4	H12
C5	C6
C5	C7
C5	H13
C6	C8
C6	H14
C7	C8
C7	H15
C8	H16

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A_1G

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
8.600	0.100	9.000		webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A_1G	O_h	True	0.000	0.000	0.000	0.000			O_h	0	0

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C₈H₈ (cubane).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A_1G	O_h	True						O_h	0	0

Calculated electric quadrupole moments for C₈H₈ (cubane).

References
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squib	reference	DOI
1979Del/McC:7441	EW Della, EF McCoy, HK Patney, GL Jones, FA Miller "Wibrational Spectra of Cubane and Four of its Deuterated Derivatives" J. AM. Chem. Soc. 101 (25), 7441, 1979	10.1021/ja00519a001
1984Pin/Mak:891	AS Pine, AG Maki, AG Robiette, BJ Krohn, JKG Watson, Th Urbanek, " Tunable Laser Spectra of the Infrared-Active Fundamentals of Cubane" J. Am. Chem. Soc. 1984, 106, 891-897	10.1021/ja00316a009
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	C2
C1	C3
C1	C5
C1	H9
C2	C4
C2	C6
C2	H10
C3	C4
C3	C7
C3	H11
C4	C8
C4	H12
C5	C6
C5	C7
C5	H13
C6	C8
C6	H14
C7	C8
C7	H15
C8	H16

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Atom 1	Atom 2
C1	C2
C1	C3
C1	C5
C1	H9
C2	C4
C2	C6
C2	H10
C3	C4
C3	C7
C3	H11
C4	C8
C4	H12
C5	C6
C5	C7
C5	H13
C6	C8
C6	H14
C7	C8
C7	H15
C8	H16

Experimental data for C8H8 (cubane)

Experimental data for C₈H₈ (cubane)

Atom 1	Atom 2
C1	C2
C1	C3
C1	C5
C1	H9
C2	C4
C2	C6
C2	H10
C3	C4
C3	C7
C3	H11
C4	C8
C4	H12
C5	C6
C5	C7
C5	H13
C6	C8
C6	H14
C7	C8
C7	H15
C8	H16