CCCBDB listing of experimental data page 2

Other names
Benzene, hexahydro-; Cicloesano; Cyclohexane; Cykloheksan; Hexahydrobenzene; Hexamethylene; Hexanaphthene;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2	XDTMQSROBMDMFD-UHFFFAOYSA-N	C1CCCCC1	Cyclohexane

State	Conformation
¹A_1g	Chair

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)	-123.14	0.79	kJ mol^-1	TRC
Hfg(0K)	-83.80	0.79	kJ mol^-1	TRC
Entropy (298.15K)	297.39		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	17.55		kJ mol^-1	TRC
Heat Capacity (298.15K)	105.30		J K^-1 mol^-1	webbook

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	2930		Shim
2	A_1g	2852		Shim
3	A_1g	1465		Shim
4	A_1g	1157		Shim
5	A_1g	802		Shim
6	A_1g	383		Shim
7	A_1u	1383		Shim
8	A_1u	1157		Shim
9	A_1u	1057		Shim
10	A_2g	1437		Shim
11	A_2g	1090		Shim
12	A_2u	2915		Shim
13	A_2u	2860		Shim
14	A_2u	1437		Shim
15	A_2u	1030		Shim
16	A_2u	523		Shim
17	E_g	2930		Shim
18	E_g	2897		Shim
19	E_g	1443		Shim
20	E_g	1347		Shim
21	E_g	1266		Shim
22	E_g	1027		Shim
23	E_g	785		Shim
24	E_g	426		Shim
25	E_u	2933		Shim
26	E_u	2863		Shim
27	E_u	1457		Shim
28	E_u	1355		Shim
29	E_u	1261		Shim
30	E_u	907		Shim
31	E_u	863		Shim
32	E_u	248		Shim

vibrational zero-point energy: 36247.0 cm^-1 (from fundamental vibrations)
Calculated vibrational frequencies for C₆H₁₂ (Cyclohexane).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.

Rotational Constants (cm^-1)

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

A	B	C	reference	comment

Calculated rotational constants for C₆H₁₂ (Cyclohexane).

Product of moments of inertia
	amu³Å⁶		0	gm³ cm⁶

Geometric Data
picture of Cyclohexane

Point Group D_3d

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
rCH	1.101		1	7			1998Kuc	axial
rCH	1.093		1	13			1998Kuc	equatorial
rCC	1.530		1	5			1998Kuc
aHCH	106.65		7	1	13		1998Kuc
aCCC	111.28		1	5	2		1998Kuc
aHCC	108.83		5	1	7		1998Kuc	axial
aHCC	110.55		5	1	13		1998Kuc	equatorial
dCCCC	55.26		1	5	2	4	1998Kuc

Cartesians

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	-1.4588	0.2313
C2	1.2633	0.7294	0.2313
C3	-1.2633	0.7294	0.2313
C4	0.0000	1.4588	-0.2313
C5	1.2633	-0.7294	-0.2313
C6	-1.2633	-0.7294	-0.2313
H7	0.0000	-1.5066	1.3316
H8	1.3048	0.7533	1.3316
H9	-1.3048	0.7533	1.3316
H10	0.0000	1.5066	-1.3316
H11	1.3048	-0.7533	-1.3316
H12	-1.3048	-0.7533	-1.3316
H13	0.0000	-2.4915	-0.1275
H14	2.1577	1.2458	-0.1275
H15	-2.1577	1.2458	-0.1275
H16	0.0000	2.4915	0.1275
H17	2.1577	-1.2458	0.1275
H18	-2.1577	-1.2458	0.1275

Atom - Atom Distances bond lengths

Distances in Å

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5267	2.5267	2.9540	1.5304	1.5304	1.1013	2.7940	2.7940	3.3520	2.1547	2.1547	1.0933	3.4784	3.4784	3.9517	2.1707	2.1707
C2	2.5267		2.5267	1.5304	1.5304	2.9540	2.7940	1.1013	2.7940	2.1547	2.1547	3.3520	3.4784	1.0933	3.4784	2.1707	2.1707	3.9517
C3	2.5267	2.5267		1.5304	2.9540	1.5304	2.7940	2.7940	1.1013	2.1547	3.3520	2.1547	3.4784	3.4784	1.0933	2.1707	3.9517	2.1707
C4	2.9540	1.5304	1.5304		2.5267	2.5267	3.3520	2.1547	2.1547	1.1013	2.7940	2.7940	3.9517	2.1707	2.1707	1.0933	3.4784	3.4784
C5	1.5304	1.5304	2.9540	2.5267		2.5267	2.1547	2.1547	3.3520	2.7940	1.1013	2.7940	2.1707	2.1707	3.9517	3.4784	1.0933	3.4784
C6	1.5304	2.9540	1.5304	2.5267	2.5267		2.1547	3.3520	2.1547	2.7940	2.7940	1.1013	2.1707	3.9517	2.1707	3.4784	3.4784	1.0933
H7	1.1013	2.7940	2.7940	3.3520	2.1547	2.1547		2.6095	2.6095	4.0214	3.0598	3.0598	1.7604	3.7895	3.7895	4.1755	2.4847	2.4847
H8	2.7940	1.1013	2.7940	2.1547	2.1547	3.3520	2.6095		2.6095	3.0598	3.0598	4.0214	3.7895	1.7604	3.7895	2.4847	2.4847	4.1755
H9	2.7940	2.7940	1.1013	2.1547	3.3520	2.1547	2.6095	2.6095		3.0598	4.0214	3.0598	3.7895	3.7895	1.7604	2.4847	4.1755	2.4847
H10	3.3520	2.1547	2.1547	1.1013	2.7940	2.7940	4.0214	3.0598	3.0598		2.6095	2.6095	4.1755	2.4847	2.4847	1.7604	3.7895	3.7895
H11	2.1547	2.1547	3.3520	2.7940	1.1013	2.7940	3.0598	3.0598	4.0214	2.6095		2.6095	2.4847	2.4847	4.1755	3.7895	1.7604	3.7895
H12	2.1547	3.3520	2.1547	2.7940	2.7940	1.1013	3.0598	4.0214	3.0598	2.6095	2.6095		2.4847	4.1755	2.4847	3.7895	3.7895	1.7604
H13	1.0933	3.4784	3.4784	3.9517	2.1707	2.1707	1.7604	3.7895	3.7895	4.1755	2.4847	2.4847		4.3154	4.3154	4.9895	2.5045	2.5045
H14	3.4784	1.0933	3.4784	2.1707	2.1707	3.9517	3.7895	1.7604	3.7895	2.4847	2.4847	4.1755	4.3154		4.3154	2.5045	2.5045	4.9895
H15	3.4784	3.4784	1.0933	2.1707	3.9517	2.1707	3.7895	3.7895	1.7604	2.4847	4.1755	2.4847	4.3154	4.3154		2.5045	4.9895	2.5045
H16	3.9517	2.1707	2.1707	1.0933	3.4784	3.4784	4.1755	2.4847	2.4847	1.7604	3.7895	3.7895	4.9895	2.5045	2.5045		4.3154	4.3154
H17	2.1707	2.1707	3.9517	3.4784	1.0933	3.4784	2.4847	2.4847	4.1755	3.7895	1.7604	3.7895	2.5045	2.5045	4.9895	4.3154		4.3154
H18	2.1707	3.9517	2.1707	3.4784	3.4784	1.0933	2.4847	4.1755	2.4847	3.7895	3.7895	1.7604	2.5045	4.9895	2.5045	4.3154	4.3154

Calculated geometries for C₆H₁₂ (Cyclohexane).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.280	C1	C5	H11	108.827
C1	C5	H17	110.548	C1	C6	C3	111.280
C1	C6	H12	108.827	C1	C6	H18	110.548
C2	C4	C3	111.280	C2	C4	H10	108.827
C2	C4	H16	110.548	C2	C5	H11	108.827
C2	C5	H17	110.548	C3	C4	H10	108.827
C3	C4	H16	110.548	C3	C6	H12	108.827
C3	C6	H18	110.548	C4	C2	C5	111.280
C4	C2	H8	108.827	C4	C2	H14	110.548
C4	C3	C6	111.280	C4	C3	H9	108.827
C4	C3	H15	110.548	C5	C1	C6	111.280
C5	C1	H7	108.827	C5	C1	H13	110.548
C5	C2	H8	108.827	C5	C2	H14	110.548
C6	C1	H7	108.827	C6	C1	H13	110.548
C6	C3	H9	108.827	C6	C3	H15	110.548
H7	C1	H13	106.670	H8	C2	H14	106.670
H9	C3	H15	106.670	H10	C4	H16	106.670
H11	C5	H17	106.670	H12	C6	H18	106.670

Bond descriptions

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

Bond Type	Count
H-C	12
C-C	6

Connectivity

Atom 1	Atom 2
C1	C5
C1	C6
C1	H7
C1	H13
C2	C4
C2	C5
C2	H8
C2	H14
C3	C4
C3	C6
C3	H9
C3	H15
C4	H10
C4	H16
C5	H11
C5	H17
C6	H12
C6	H18

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
9.880	0.030	10.320		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	Chair	True							D_3d	0	1
1	2	¹A	twist boat	False							C₂	1	3

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 C₆H₁₂ (Cyclohexane).
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	Chair	True						D_3d	0	1
1	2	¹A	twist boat	False						C₂	1	3

Calculated electric quadrupole moments for C₆H₁₂ (Cyclohexane).
Electric dipole polarizability (Å³)

alpha	unc.	Reference
11.000		HCP_Polar

Calculated electric dipole polarizability for C₆H₁₂ (Cyclohexane).

References
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squib	reference	DOI
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
HCP_Polar	TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	C5
C1	C6
C1	H7
C1	H13
C2	C4
C2	C5
C2	H8
C2	H14
C3	C4
C3	C6
C3	H9
C3	H15
C4	H10
C4	H16
C5	H11
C5	H17
C6	H12
C6	H18

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Atom 1	Atom 2
C1	C5
C1	C6
C1	H7
C1	H13
C2	C4
C2	C5
C2	H8
C2	H14
C3	C4
C3	C6
C3	H9
C3	H15
C4	H10
C4	H16
C5	H11
C5	H17
C6	H12
C6	H18

Experimental data for C6H12 (Cyclohexane)

Experimental data for C₆H₁₂ (Cyclohexane)

Atom 1	Atom 2
C1	C5
C1	C6
C1	H7
C1	H13
C2	C4
C2	C5
C2	H8
C2	H14
C3	C4
C3	C6
C3	H9
C3	H15
C4	H10
C4	H16
C5	H11
C5	H17
C6	H12
C6	H18