CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	182.70	0.70	kJ mol^-1	webbook
Hfg(0K)		0.70	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

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'	3120		1988Lit/Zha:479
2	A'	3052		1988Lit/Zha:479
3	A'	3044		1988Lit/Zha:479
4	A'	2264		1988Lit/Zha:479
5	A'	1468		1988Lit/Zha:479
6	A'	1344		1988Lit/Zha:479
7	A'	1195		1988Lit/Zha:479
8	A'	1125		1988Lit/Zha:479
9	A'	1049		1988Lit/Zha:479
10	A'	941		1988Lit/Zha:479
11	A'	808		1988Lit/Zha:479
12	A'	736		1988Lit/Zha:479
13	A'	527		1988Lit/Zha:479
14	A'	222		1988Lit/Zha:479
15	A"	3094		1988Lit/Zha:479
16	A"	3040		1988Lit/Zha:479
17	A"	1442		1988Lit/Zha:479
18	A"	1180		1988Lit/Zha:479
19	A"	1070		1988Lit/Zha:479
20	A"	1088		1988Lit/Zha:479
21	A"	880		1988Lit/Zha:479
22	A"	821		1988Lit/Zha:479
23	A"	543		1988Lit/Zha:479
24	A"	222		1988Lit/Zha:479

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.513		9	10			1976Hellwege(II/7)	opp C with extra
rCC	1.472		6	8			1976Hellwege(II/7)	towards C#N
rCH	1.107		5	6			1976Hellwege(II/7)
rCN	1.157		7	8			1976Hellwege(II/7)
aHCH	114.6		2	10	3		1976Hellwege(II/7)
aHCC	119.6		5	6	8		1976Hellwege(II/7)	from C#N

Bond Type	Count
H-C	5
C-C	4
C#N	1

Atom 1	Atom 2
H1	C9
H2	C10
H3	C10
H4	C9
H5	C6
C6	C8
C6	C9
C6	C10
N7	C8
C9	C10

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

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^'	C_s	True							C_s	2	3

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1988Lit/Zha:479	Little, Zhao, and Durig. Spectra and Structure of Small Ring Compounds LII - Raman and Far-Infrared Spectra of Solid 1,1-Dicyanocyclopropane and Ab Initio Calculations of Cyclopropane, Cyanocyclopropane and 1,1-Dicyanocyclopropane. J. Raman. Spec. Vol. 19. pgs. 479-490.	10.1002/jrs.1250190709
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C4H5N (Cyclopropanecarbonitrile)

Experimental data for C₄H₅N (Cyclopropanecarbonitrile)