CCCBDB listing of experimental data page 2

Other names
Spiro[2.2]pentane; Spiropentane;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C5H8/c1-2-5(1)3-4-5/h1-4H2	OGNAOIGAPPSUMG-UHFFFAOYSA-N	C1CC12CC2	Spiro[2.2]pentane

State	Conformation
¹A₁	D2D

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)	185.20		kJ mol^-1	TRC
Hfg(0K)			kJ mol^-1	TRC
Entropy (298.15K)	282.16	0.63	J K^-1 mol^-1	1950Sco/Fin:4664
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	87.87		J K^-1 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	A₁	3000		1972Bur/McG:540
2	A₁	1423		1972Bur/McG:540
3	A₁	1160		1972Bur/McG:540				questionable assignment
4	A₁	1037		1972Bur/McG:540
5	A₁	588		1972Bur/McG:540
6	A₂	3070		1972Bur/McG:540
7	A₂	1174		1972Bur/McG:540
8	A₂	919		1972Bur/McG:540				questionable assignment
9	B₁	3066		1972Bur/McG:540
10	B₁	1166		1972Bur/McG:540
11	B₁	888		1972Bur/McG:540				questionable assignment
12	B₁	300		1972Bur/McG:540
13	B₂	3000		1972Bur/McG:540
14	B₂	1521		1972Bur/McG:540
15	B₂	1415		1972Bur/McG:540
16	B₂	990		1972Bur/McG:540
17	B₂	872		1972Bur/McG:540
18	E	3067		1972Bur/McG:540
19	E	2985		1972Bur/McG:540
20	E	1431		1972Bur/McG:540
21	E	1150		1972Bur/McG:540
22	E	1049		1972Bur/McG:540
23	E	870		1972Bur/McG:540
24	E	780		1972Bur/McG:540
25	E	308		1972Bur/McG:540

vibrational zero-point energy: 24434.5 cm^-1 (from fundamental vibrations)
Calculated vibrational frequencies for C₅H₈ (Spiropentane).
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
	0.13947		2011Pri/Cou:129-136	B₀

Calculated rotational constants for C₅H₈ (Spiropentane).

Product of moments of inertia
	amu³Å⁶		0	gm³ cm⁶

Geometric Data
picture of Spiropentane

Point Group D_2d

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	1.105	0.002	2	6			2017San/Eri:4923-4929
rCC	1.482		1	2			2017San/Eri:4923-4929
rCC	1.557		2	3			2017San/Eri:4923-4929
aHCH	113.7		6	2	7		2017San/Eri:4923-4929
aHCC	118.7		1	2	6		2017San/Eri:4923-4929
aHCC	118.3	1.2	2	3	8		2017San/Eri:4923-4929
aCCC	63.4	0.1	2	1	3		2017San/Eri:4923-4929

Cartesians

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
C2	0.0000	0.7787	1.2609
C3	0.0000	-0.7787	1.2609
C4	-0.7787	0.0000	-1.2609
C5	0.7787	0.0000	-1.2609
H6	0.9255	1.3026	1.5611
H7	-0.9255	1.3026	1.5611
H8	-0.9255	-1.3026	1.5611
H9	0.9255	-1.3026	1.5611
H10	-1.3026	-0.9255	-1.5611
H11	-1.3026	0.9255	-1.5611
H12	1.3026	0.9255	-1.5611
H13	1.3026	-0.9255	-1.5611

Atom - Atom Distances bond lengths

Distances in Å

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4820	1.4820	1.4820	1.4820	2.2339	2.2339	2.2339	2.2339	2.2339	2.2339	2.2339	2.2339
C2	1.4820		1.5575	2.7518	2.7518	1.1050	1.1050	2.2975	2.2975	3.5447	3.1116	3.1116	3.5447
C3	1.4820	1.5575		2.7518	2.7518	2.2975	2.2975	1.1050	1.1050	3.1116	3.5447	3.5447	3.1116
C4	1.4820	2.7518	2.7518		1.5575	3.5447	3.1116	3.1116	3.5447	1.1050	1.1050	2.2975	2.2975
C5	1.4820	2.7518	2.7518	1.5575		3.1116	3.5447	3.5447	3.1116	2.2975	2.2975	1.1050	1.1050
H6	2.2339	1.1050	2.2975	3.5447	3.1116		1.8509	3.1958	2.6052	4.4358	3.8541	3.1673	3.8541
H7	2.2339	1.1050	2.2975	3.1116	3.5447	1.8509		2.6052	3.1958	3.8541	3.1673	3.8541	4.4358
H8	2.2339	2.2975	1.1050	3.1116	3.5447	3.1958	2.6052		1.8509	3.1673	3.8541	4.4358	3.8541
H9	2.2339	2.2975	1.1050	3.5447	3.1116	2.6052	3.1958	1.8509		3.8541	4.4358	3.8541	3.1673
H10	2.2339	3.5447	3.1116	1.1050	2.2975	4.4358	3.8541	3.1673	3.8541		1.8509	3.1958	2.6052
H11	2.2339	3.1116	3.5447	1.1050	2.2975	3.8541	3.1673	3.8541	4.4358	1.8509		2.6052	3.1958
H12	2.2339	3.1116	3.5447	2.2975	1.1050	3.1673	3.8541	4.4358	3.8541	3.1958	2.6052		1.8509
H13	2.2339	3.5447	3.1116	2.2975	1.1050	3.8541	4.4358	3.8541	3.1673	2.6052	3.1958	1.8509

Calculated geometries for C₅H₈ (Spiropentane).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.300	C1	C2	H6	118.700
C1	C2	H7	118.700	C1	C3	C2	58.300
C1	C3	H8	118.700	C1	C3	H9	118.700
C1	C4	C5	58.300	C1	C4	H10	118.700
C1	C4	H11	118.700	C1	C5	C4	58.300
C1	C5	H12	118.700	C1	C5	H13	118.700
C2	C1	C3	63.400	C2	C1	C4	136.376
C2	C1	C5	136.376	C2	C3	H8	118.300
C2	C3	H9	118.300	C3	C1	C4	136.376
C3	C1	C5	136.376	C3	C2	H6	118.300
C3	C2	H7	118.300	C4	C1	C5	63.400
C4	C5	H12	118.300	C4	C5	H13	118.300
C5	C4	H10	118.300	C5	C4	H11	118.300
H6	C2	H7	113.761	H8	C3	H9	113.761
H10	C4	H11	113.761	H12	C5	H13	113.761

Bond descriptions

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

Bond Type	Count
H-C	8
C-C	6

Connectivity

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	C5
C2	C3
C2	H6
C2	H7
C3	H8
C3	H9
C4	C5
C4	H10
C4	H11
C5	H12
C5	H13

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A₁

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
9.260		9.730		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	¹A₁	D_2d	True							D_2d	0	1

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 C₅H₈ (Spiropentane).
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	¹A₁	D_2d	True						D_2d	0	1

Calculated electric quadrupole moments for C₅H₈ (Spiropentane).
Electric dipole polarizability (Å³)

alpha	unc.	Reference
8.049		1998Gus/Rui:163

Calculated electric dipole polarizability for C₅H₈ (Spiropentane).

References
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squib	reference	DOI
1950Sco/Fin:4664	D. W. Scott, H. L. Finke, W. N. Hubbard, J. P. McCullough, M. E. Gross, K. D. Williamson, Guy Waddington, H. M. Huffman "Spiropentane: Heat Capacity, Heats of Fusion and Vaporization, Vapor Pressure, Entropy and Thermodynamic Functions" J. Am. Chem. Soc., 1950, 72 (10), pp 4664–4668	10.1021/ja01166a089
1972Bur/McG:540	GR Burns, DG McGavin "Infrared and Raman Spectra fo Spiropentane-H8" Applied Spectroscopy 26(5) 540, 1972	10.1366/000370272774351778
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
2011Pri/Cou:129-136	JE Price, KA Coulterpark, T Masiello, JW Nibler, A Weber, A Maki, TA Blake "High-Resolution infrared spectra of spiropentane, C5H8" J. Mol. Spect. 269 (2011) 129-136	10.1016/j.jms.2011.05.011
2017San/Eri:4923-4929	JW Sandwisch, BA Erikson, K Hedberg, JW Niber "Combined Electron-Diffraction and Spectroscopic Determination of the Structure of Spiropentane, C5H8" J. Phys. Chem. A 121, 2017, 4923-4929	10.1021/acs.jpca.7b04450
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

Got a better number? Please email us at [email protected]

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Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	C5
C2	C3
C2	H6
C2	H7
C3	H8
C3	H9
C4	C5
C4	H10
C4	H11
C5	H12
C5	H13

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Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	C5
C2	C3
C2	H6
C2	H7
C3	H8
C3	H9
C4	C5
C4	H10
C4	H11
C5	H12
C5	H13

Experimental data for C5H8 (Spiropentane)

Experimental data for C₅H₈ (Spiropentane)

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	C5
C2	C3
C2	H6
C2	H7
C3	H8
C3	H9
C4	C5
C4	H10
C4	H11
C5	H12
C5	H13