CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)		kJ mol^-1	webbook
Hfg(0K)	91.20	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'	3263		VEEL5					NH stretch
2	A'	3024		VEEL5					CH stretch
3	A'	2914		VEEL5					CH stretch
4	A'	1638		VEEL5					C=N stretch
5	A'	1452		VEEL5					CH₂ scissors
6	A'	1344		VEEL5					HCNH deform.
7	A'	1058		VEEL5					HCNH deform.
8	A"	1127		VEEL5					torsion
9	A"	1061		VEEL5					CH₂ wag

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.273		1	2			1979Har/Lau:619
rNH	1.023		2	5			1979Har/Lau:619
rCH	1.103		1	3			1979Har/Lau:619	same side as NH
rCH	1.081		1	4			1979Har/Lau:619
aHNC	110.5		1	2	5		1979Har/Lau:619
aHCH	116.9		3	1	4		1979Har/Lau:619
aHCN	123.4		2	1	3		1979Har/Lau:619	same side as NH
aHCN	119.7		2	1	4		1979Har/Lau:619

Atom	x (Å)	y (Å)
C1	0.0588	0.5875
N2	0.0588	-0.6855
H3	-0.8621	1.1946
H4	0.9977	1.1231
H5	-0.8995	-1.0438

	C1	N2	H3	H4	H5
C1		1.2730	1.1030	1.0810	1.8919
N2	1.2730		2.0936	2.0378	1.0230
H3	1.1030	2.0936		1.8612	2.2388
H4	1.0810	2.0378	1.8612		2.8800
H5	1.8919	1.0230	2.2388	2.8800

	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^'	C_s	True	-1.300	1.500		2.000	1974Hel/Hel(II/6)	μ_a 1.3, μ_b 1.5	C_s	2	3

squib	reference	DOI
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1977Pea/Lov:4149	R Pearson, Jr; FJ Lovas "Microwave spectrum and molecular structure of methylenimine (CH2NH)" J. Chem. Phys. 66(9) 4149, 1977	10.1063/1.434490
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
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H5	110.500		N2	C1	H3	123.400
N2	C1	H4	119.700		H3	C1	H4	116.900

Bond Type	Count
C=N	1
H-N	1
H-C	2

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Experimental data for CH2NH+ (Methanimine cation)

Experimental data for CH₂NH⁺ (Methanimine cation)