CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	126.00	kJ mol^-1	TRC
Hfg(0K)	142.50	kJ mol^-1	TRC
Entropy (298.15K)	250.23	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	11.08	kJ mol^-1	TRC

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'	3338		Shim
2	A'	3079		Shim
3	A'	3015		Shim
4	A'	1482		Shim
5	A'	1237		Shim				moved to 6 (was 1211)
6	A'	1211		Shim				moved to 16 (was 1095)
7	A'	1090		Shim
8	A'	998		Shim
9	A'	856		Shim
10	A'	773		Shim
11	A"	3079		Shim
12	A"	3015		Shim
13	A"	1463		Shim
14	A"	1268		Shim
15	A"	1131		Shim				moved to 5 (was 1237)
16	A"	1095		Shim				moved to 15 (was 1131)
17	A"	904		Shim
18	A"	817		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNH	1.016		1	2			1998Kuc
rCN	1.475		1	3			1998Kuc
rCC	1.481		3	4			1998Kuc
rCH	1.084		3	6			1998Kuc	on H side
rCH	1.083		3	5			1998Kuc	on side away from NH
aCNC	60.25		3	1	4		1998Kuc
aHNC	109.31		2	1	3		1998Kuc
aHCH	115.72		5	3	6		1998Kuc
aHCC	117.75		4	3	6		1998Kuc	H on NH side
aHCN	118.26		1	3	6		1998Kuc	H on NH side
aHCC	119.32		4	3	5		1998Kuc	H away from NH side
aHCN	114.27		1	3	5		1998Kuc	H away from NH side

Atom	x (Å)	y (Å)	z (Å)
N1	-0.0037	0.8559	-0.1934
H2	-0.0140	1.4040	0.6620
C3	-0.7380	-0.4043	0.0261
C4	0.7425	-0.3952	0.0380
H5	-1.2757	-0.4486	0.9652
H6	-1.2332	-0.8641	-0.8216
H7	1.2820	-0.7584	-0.8280
H8	1.2404	-0.5270	0.9918

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0160	1.4750	1.4750	2.1591	2.2056	2.1591	2.2056
H2	1.0160		2.0491	2.0491	2.2619	2.9719	2.9284	2.3262
C3	1.4750	2.0491		1.4806	1.0830	1.0840	2.2216	2.2049
C4	1.4750	2.0491	1.4806		2.2216	2.2049	1.0830	1.0840
H5	2.1591	2.2619	1.0830	2.2216		1.8349	3.1390	2.5174
H6	2.2056	2.9719	1.0840	2.2049	1.8349		2.5174	3.0855
H7	2.1591	2.9284	2.2216	1.0830	3.1390	2.5174		1.8349
H8	2.2056	2.3262	2.2049	1.0840	2.5174	3.0855	1.8349

	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
N1	C3	C4	59.875	N1	C3	H5	114.270
N1	C3	H6	118.260	N1	C4	C3	59.875
N1	C4	H7	114.270	N1	C4	H8	118.260
H2	N1	C3	109.310	H2	N1	C4	109.310
C3	N1	C4	60.250	C3	C4	H7	119.320
C3	C4	H8	117.750	C4	C3	H5	119.320
C4	C3	H6	117.750	H5	C3	H6	115.721
H7	C4	H8	115.721

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^'	C₁	True	0.000	1.670	0.890	1.890	1953Joh/Mye:1425	y=b, z=c +-0.01D	C_s	2	3

squib	reference	DOI
1953Joh/Mye:1425	RD Johnson, RJ Myers, WD Gwinn "Microwave Spectrum and Dipole Moment of Ethylenimine" J. Chem. Phys. 21, 1425 (1953)	10.1063/1.1699266
1971Bak/Ska:385	B Bak, S Skaarup, "The substitution structure of ethyleneimine" J. Mol. Struct. 10 (1971) 385-391	10.1016/0022-2860(71)85060-3
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
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
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
H-C	4
H-N	1
C-C	1
C-N	2

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Experimental data for C2H5N (Aziridine)

Experimental data for C₂H₅N (Aziridine)