CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-18.60	kJ mol^-1	TRC
Hfg(0K)	3.00	kJ mol^-1	TRC
Entropy (298.15K)	270.69	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	14.43	kJ mol^-1	TRC
Heat Capacity (298.15K)	70.50	J K^-1 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'	3335		1974sve/kov
2	A'	2912		1974sve/kov
3	A'	2855		1974sve/kov
4	A'	2802		1974sve/kov
5	A'	1496		1974sve/kov
6	A'	1496		1974sve/kov
7	A'	1404		1974sve/kov
8	A'	1245		1974sve/kov
9	A'	1155		1974sve/kov
10	A'	930		1974sve/kov
12	A'	383		1974sve/kov
13	A'	230		1974sve/kov
14	A"	2967		1974sve/kov
15	A"	2967		1974sve/kov
16	A"	2802		1974sve/kov
17	A"	1466		1974sve/kov
18	A"	1466		1974sve/kov
19	A"	1404		1974sve/kov
20	A"			1974sve/kov				1155 questionable assignment?
21	A"	1079		1974sve/kov
22	A"	1024		1974sve/kov
23	A"			1974sve/kov				724 questionable assignment?
24	A"	257		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.462		1	3			1968Wol/Lau:5058
rNH	1.019		1	2			1968Wol/Lau:5058
rCH	1.084		3	9			1968Wol/Lau:5058	point out
rCH	1.098		3	7			1968Wol/Lau:5058	point up
rCH	1.098		3	5			1968Wol/Lau:5058	point down
aCNC	112.2		3	1	4		1968Wol/Lau:5058
aHCH	109		7	3	9		1968Wol/Lau:5058	out to up
aHCH	109		5	3	9		1968Wol/Lau:5058	out to down
aHCH	107.2		5	3	7		1968Wol/Lau:5058	up to down
aHNC	108.9		2	1	3		1968Wol/Lau:5058
aHCN	109.7		1	3	9		1968Wol/Lau:5058	out H
aHCN	108.2		1	3	7		1968Wol/Lau:5058	up H
aHCN	113.8		1	3	5		1968Wol/Lau:5058	down H

Atom	x (Å)	y (Å)	z (Å)
N1	0.0934	-0.5520	0.0000
H2	-0.6454	-1.2544	0.0000
C3	-0.0220	0.2554	1.2139
C4	-0.0220	0.2554	-1.2139
H5	-0.9221	0.8833	1.2437
H6	-0.9221	0.8833	-1.2437
H7	0.8440	0.9287	1.2609
H8	0.8440	0.9287	-1.2609
H9	-0.0138	-0.3909	2.0843
H10	-0.0138	-0.3909	-2.0843

	N1	H2	C3	C4	H5	H6	H7	H8	H9	H10
N1		1.0194	1.4625	1.4625	2.1536	2.1536	2.0846	2.0846	2.0933	2.0933
H2	1.0194		2.0351	2.0351	2.4886	2.4886	2.9282	2.9282	2.3428	2.3428
C3	1.4625	2.0351		2.4278	1.0979	2.6915	1.0980	2.7070	1.0841	3.3609
C4	1.4625	2.0351	2.4278		2.6915	1.0979	2.7070	1.0980	3.3609	1.0841
H5	2.1536	2.4886	1.0979	2.6915		2.4874	1.7668	3.0650	1.7763	3.6775
H6	2.1536	2.4886	2.6915	1.0979	2.4874		3.0650	1.7668	3.6775	1.7763
H7	2.0846	2.9282	1.0980	2.7070	1.7668	3.0650		2.5218	1.7763	3.6970
H8	2.0846	2.9282	2.7070	1.0980	3.0650	1.7668	2.5218		3.6970	1.7763
H9	2.0933	2.3428	1.0841	3.3609	1.7763	3.6775	1.7763	3.6970		4.1686
H10	2.0933	2.3428	3.3609	1.0841	3.6775	1.7763	3.6970	1.7763	4.1686

	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	H5	113.764	N1	C3	H7	108.171
N1	C3	H9	109.675	N1	C4	H6	113.764
N1	C4	H8	108.171	N1	C4	H10	109.675
H2	N1	C3	108.857	H2	N1	C4	108.857
C3	N1	C4	112.207	H5	C3	H7	107.144
H5	C3	H9	108.987	H6	C4	H8	107.144
H6	C4	H10	108.987	H7	C3	H9	108.980
H8	C4	H10	108.980

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				1.030	NSRDS-NBS10	DT	C_s	2	3

squib	reference	DOI
1968Wol/Lau:5058	JE Wollrab, VW Laurie,"Microwave spectrum of Dimethylamine" J. Chem. Phys. 48(1), 5058, 1968	10.1063/1.1668177
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
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	6
H-N	1
C-N	2

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Experimental data for CH3NHCH3 (Dimethylamine)

Experimental data for CH₃NHCH₃ (Dimethylamine)