CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	396.00	12.00	kJ mol^-1	webbook
Hfg(0K)		12.00	kJ 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'	3000		2013Wri/Hol:4035
2	A₁'	1800
3	A₁'	1422
4	A₁'	779
9	A₂"	885
10	A₂"	212
11	E'	3095
12	E'	2994
13	E'	1620
14	E'	1398
15	E'	1108
16	E'	779
17	E'	235
18	E"	873
20	E"	340

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rHC	1.072	0.017	4	7			2013Wri/Hol:4035
rCC	1.437	0.004	1	2			2013Wri/Hol:4035
rCC	1.330	0.004	1	4			2013Wri/Hol:4035

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

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C2	C3
C2	C5
C3	C6
C4	H7
C4	H8
C5	H9
C5	H10
C6	H11
C6	H12

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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^'	D_3h	True							D_3h	0	1

squib	reference	DOI
2013Wri/Hol:4035	C wright, J Holmes, JW Nibler, K hedberg, JD White, L Hedberg, A Weber, TA Blake "High-Resolution Infrared and Electron-Diffraction Studies of Trimethylenecyclopropane ([3]-Radialene) J. Phys. Chem. A 2013, 117, 4035-4043	10.1021/jp401813t
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C6H6 (Trimethylenecycopropane)

Experimental data for C₆H₆ (Trimethylenecycopropane)