CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	200.50	1.80	kJ mol^-1	1970COX/PIL
Hfg(0K)	216.30	1.80	kJ mol^-1	1970COX/PIL
Entropy (298.15K)	269.89		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	13.85		kJ mol^-1	TRC
Heat Capacity (298.15K)	72.93		J K^-1 mol^-1	webbook

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	3010		1971Mit/Mer:1609
2	A₁	3002		1971Mit/Mer:1609
3	A₁	1743		1971Mit/Mer:1609
4	A₁	1437		1971Mit/Mer:1609
5	A₁	1410		1971Mit/Mer:1609
6	A₁	1036		1971Mit/Mer:1609
7	A₁	1002		1971Mit/Mer:1609
8	A₁	723		1971Mit/Mer:1609
9	A₂	3051		1971Mit/Mer:1609
10	A₂	1144		1971Mit/Mer:1609
11	A₂	937		1971Mit/Mer:1609
12	A₂	616		1971Mit/Mer:1609
13	B₁	3071		1971Mit/Mer:1609
14	B₁	1072		1971Mit/Mer:1609
15	B₁	889		1971Mit/Mer:1609
16	B₁	748		1971Mit/Mer:1609
17	B₁	360		1971Mit/Mer:1609
18	B₂	3086		1971Mit/Mer:1609
19	B₂	2999		1971Mit/Mer:1609
20	B₂	1353		1971Mit/Mer:1609
21	B₂	1174		1971Mit/Mer:1609
22	B₂	1125		1971Mit/Mer:1609
23	B₂	792		1971Mit/Mer:1609
24	B₂	290		1971Mit/Mer:1609

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.332		1	2			1979Har/Lau:619
rCC	1.457		2	5			1979Har/Lau:619	from =C-C
rCC	1.542		5	6			1979Har/Lau:619
rCH	1.088		1	3			1979Har/Lau:619	!assumed, on methyl group
rCH	1.090		5	7			1979Har/Lau:619
aCCC	63.9		5	2	6		1979Har/Lau:619	in triangle
aHCH	114.3		3	1	4		1979Har/Lau:619	on methyl group
aHCH	113.5		7	5	8		1979Har/Lau:619
aCCC	58.05		2	6	5		1979Har/Lau:619	by symmetry
aHCC	122.85		2	1	3		1979Har/Lau:619	by symmetry
aCCC	148.05		1	2	5		1979Har/Lau:619	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	1.6320
C2	0.0000	0.0000	0.3000
H3	0.0000	0.9140	2.2222
H4	0.0000	-0.9140	2.2222
C5	0.0000	0.7710	-0.9363
C6	0.0000	-0.7710	-0.9363
H7	0.9123	1.3059	-1.2003
H8	-0.9123	1.3059	-1.2003
H9	-0.9123	-1.3059	-1.2003
H10	0.9123	-1.3059	-1.2003

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10
C1		1.3320	1.0880	1.0880	2.6815	2.6815	3.2496	3.2496	3.2496	3.2496
C2	1.3320		2.1284	2.1284	1.4570	1.4570	2.1883	2.1883	2.1883	2.1883
H3	1.0880	2.1284		1.8280	3.1617	3.5798	3.5636	3.5636	4.1802	4.1802
H4	1.0880	2.1284	1.8280		3.5798	3.1617	4.1802	4.1802	3.5636	3.5636
C5	2.6815	1.4570	3.1617	3.5798		1.5420	1.0900	1.0900	2.2838	2.2838
C6	2.6815	1.4570	3.5798	3.1617	1.5420		2.2838	2.2838	1.0900	1.0900
H7	3.2496	2.1883	3.5636	4.1802	1.0900	2.2838		1.8246	3.1860	2.6118
H8	3.2496	2.1883	3.5636	4.1802	1.0900	2.2838	1.8246		2.6118	3.1860
H9	3.2496	2.1883	4.1802	3.5636	2.2838	1.0900	3.1860	2.6118		1.8246
H10	3.2496	2.1883	4.1802	3.5636	2.2838	1.0900	2.6118	3.1860	1.8246

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	148.050	C1	C2	C6	148.050
C2	C1	H3	122.850	C2	C1	H4	122.850
C2	C5	C6	58.050	C2	C5	H7	117.725
C2	C5	H8	117.725	C2	C6	C5	58.050
C2	C6	H9	117.725	C2	C6	H10	117.725
H3	C1	H4	114.300	C5	C2	C6	63.900
C5	C6	H9	119.388	C5	C6	H10	119.388
C6	C5	H7	119.388	C6	C5	H8	119.388
H7	C5	H8	113.642	H9	C6	H10	113.642

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	C_2v	True			0.402	0.402	NISThydrocarbon		C_2v	1	2

squib	reference	DOI
1970COX/PIL	J.D. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds" Academic Press, London, 1970	10.1002/bbpc.19700740727
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1971Mit/Mer:1609	Mitchell and Merritt. Infrared and Raman spectra of methylene cyclopropane. Spectrochimica Acta. Vol. 27A. pgs. 1609-1618.	10.1016/0584-8539(71)80215-5
1979Har/Lau:619	Harmony, Laurie, Kuczkowski, et.al., Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods, J. of Phys. And Chem. Ref. Data, Vol. 8, #3, pgs. 619-722	10.1063/1.555605
NISThydrocarbon	NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html)	10.18434/T4PC70
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

Bond Type	Count
C-C	3
C=C	1
H-C	6

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Experimental data for C4H6 (Methylenecyclopropane)

Experimental data for C₄H₆ (Methylenecyclopropane)