CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	89.75	kJ mol^-1	webbook
Hfg(0K)		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	3380		2012Dur/Dar:154-162					NH₂ a-str
2	A	3317							NH₂ s-str
3	A	2994							CH₂ a-stretch
4	A	2967							CH₂ a-stretch
5	A	2937							CH₂ s-stretch
6	A	2840							CH₂ s-stretch
7	A	2244							C#N stretch
8	A	1603							NH₂ scissors
9	A	1474							CH₂ sciss
10	A	1423							CH₂ sciss
11	A	1386							CH₂ wag
12	A	1334							CH₂ wag
13	A	1313							NH₂ twist
14	A	1216							CH₂ twist
15	A	1155							CH₂ twist
16	A	1085							CN stretch
17	A	1044
18	A	973
19	A	856
20	A	850
21	A	801
22	A	572
23	A	419
24	A	375
25	A	212
26	A	187
27	A	118

Bond Type	Count
H-C	4
H-N	2
C-C	2
C-N	1
C#N	1

Atom 1	Atom 2
H1	N3
H2	N3
N3	C6
H4	C6
H5	C6
C6	C9
H7	C9
H8	C9
C9	C11
N10	C11

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

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
2012Dur/Dar:154-162	JR Durig, ID Darkhalil, JJ Klaassen "Infrared and Raman spectra, r0 structural parameters, conformational stability, and vibrational assignment of 2-cyanoethylamine" J. Mol. Struct. 1023 (2012) 154–162	10.1016/j.molstruc.2012.03.067
2018Ric/Bel:51-59	C Richard, A Belloche, L Margulès, RA Motiyenko, KM Menten, RT Garrod, HSP Müller "Rotational spectrum of 3-aminopropionitrile and searches for it in Sagittarius B2(N)" J. Mol. Spect. 345 (2018) 51–59	10.1016/j.jms.2017.12.003
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C3H6N2 (3-Aminopropionitrile)

Experimental data for C₃H₆N₂ (3-Aminopropionitrile)