CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-23.60	kJ mol^-1	TRC
Hfg(0K)		kJ mol^-1	TRC
Entropy (298.15K)	288.80	J K^-1 mol^-1	TRC
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	A₁	2953		1993Mur/Zer:581
2	A₁	2775		1993Mur/Zer:581
3	A₁	1459		1993Mur/Zer:581
4	A₁	1444		1993Mur/Zer:581
5	A₁	1186		1993Mur/Zer:581
6	A₁	828		1993Mur/Zer:581
7	A₁	367		1993Mur/Zer:581
8	A₂	2977		1993Mur/Zer:581
9	A₂	1453		1993Mur/Zer:581
10	A₂	1046		1993Mur/Zer:581
11	A₂	255		1993Mur/Zer:581
12	E	2981		1993Mur/Zer:581
13	E	2953		1993Mur/Zer:581
14	E	2776		1993Mur/Zer:581
15	E	1471		1993Mur/Zer:581
16	E	1444		1993Mur/Zer:581
17	E	1409		1993Mur/Zer:581
18	E	1275		1993Mur/Zer:581
19	E	1103		1993Mur/Zer:581
20	E	1043		1993Mur/Zer:581
21	E	424		1993Mur/Zer:581
22	E	281		1993Mur/Zer:581

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.451		1	2			1976Hellwege(II/7)
rCH	1.109		2	8			1976Hellwege(II/7)	sides
rCH	1.088		2	5			1976Hellwege(II/7)	middle
aCNC	110.9		2	1	3		1976Hellwege(II/7)
aHCN	111.7		1	2	5		1976Hellwege(II/7)	to middle H
aHCN	110.1		1	2	8		1976Hellwege(II/7)	to side H
aHCH	108.1		5	2	8		1976Hellwege(II/7)	side to middle
aHCH	108.6		8	2	9		1976Hellwege(II/7)	side to side
dHCCH	120.11		5	2	1	8		from symmetry, anti to sy

Atom	x (Å)	y (Å)	z (Å)
N1	0.0000	-0.0000	-0.3852
C2	-0.9758	-0.9757	0.0634
C3	1.3330	-0.3571	0.0634
C4	-0.3572	1.3328	0.0634
H5	-1.0253	-1.0252	1.1492
H6	1.4006	-0.3752	1.1492
H7	-0.3753	1.4004	1.1492
H8	-1.9833	-0.7091	-0.3156
H9	-0.7093	-1.9833	-0.3156
H10	1.6060	-1.3629	-0.3156
H11	2.0722	0.3776	-0.3156
H12	0.3774	2.0722	-0.3156
H13	-1.3631	1.6057	-0.3156

	N1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
N1		1.4510	1.4510	1.4510	2.1111	2.1111	2.1111	2.1074	2.1074	2.1074	2.1074	2.1074	2.1074
C2	1.4510		2.3902	2.3899	1.0880	2.6808	2.6806	1.1090	1.1090	2.6380	3.3564	3.3562	2.6376
C3	1.4510	2.3902		2.3901	2.6808	1.0880	2.6807	3.3564	2.6380	1.1090	1.1090	2.6378	3.3563
C4	1.4510	2.3899	2.3901		2.6806	2.6807	1.0880	2.6376	3.3562	3.3563	2.6378	1.1090	1.1090
H5	2.1111	1.0880	2.6808	2.6806		2.5115	2.5112	1.7786	1.7786	3.0304	3.7024	3.7023	3.0300
H6	2.1111	2.6808	1.0880	2.6807	2.5115		2.5113	3.7024	3.0304	1.7786	1.7786	3.0302	3.7023
H7	2.1111	2.6806	2.6807	1.0880	2.5112	2.5113		3.0300	3.7023	3.7023	3.0302	1.7786	1.7786
H8	2.1074	1.1090	3.3564	2.6376	1.7786	3.7024	3.0300		1.8019	3.6484	4.1986	3.6480	2.3964
H9	2.1074	1.1090	2.6380	3.3562	1.7786	3.0304	3.7023	1.8019		2.3970	3.6484	4.1985	3.6480
H10	2.1074	2.6380	1.1090	3.3563	3.0304	1.7786	3.7023	3.6484	2.3970		1.8019	3.6482	4.1985
H11	2.1074	3.3564	1.1090	2.6378	3.7024	1.7786	3.0302	4.1986	3.6484	1.8019		2.3967	3.6482
H12	2.1074	3.3562	2.6378	1.1090	3.7023	3.0302	1.7786	3.6480	4.1985	3.6482	2.3967		1.8019
H13	2.1074	2.6376	3.3563	1.1090	3.0300	3.7023	1.7786	2.3964	3.6480	4.1985	3.6482	1.8019

	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	C2	H5	111.700	N1	C2	H8	110.100
N1	C2	H9	110.100	N1	C3	H6	111.700
N1	C3	H10	110.100	N1	C3	H11	110.100
N1	C4	H7	111.700	N1	C4	H12	110.100
N1	C4	H13	110.100	C2	N1	C3	110.900
C2	N1	C4	110.884	C3	N1	C4	110.892
H5	C2	H8	108.099	H5	C2	H9	108.099
H6	C3	H10	108.099	H6	C3	H11	108.099
H7	C4	H12	108.099	H7	C4	H13	108.099
H8	C2	H9	108.658	H10	C3	H11	108.658
H12	C4	H13	108.658

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	¹A₁	C_3v	True				0.612	NSRDS-NBS10	MW	C_3v	1	1

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.
1993Mur/Zer:581	Murphy, Zerbetto, Duncan, and McKean. Vibrational Spectrum and Harmonic Force Field of Trimethlamine. J. Phys. Chem. Vol. 97, #3, pgs. 581-595.	10.1021/j100105a010
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	9
C-N	3

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Experimental data for N(CH3)3 (Trimethylamine)

Experimental data for N(CH₃)₃ (Trimethylamine)