CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-352.40	kJ mol^-1	TRC
Hfg(0K)		kJ mol^-1	TRC
Entropy (298.15K)	285.30	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-1
Heat Capacity (298.15K)	64.38	J K^-1 mol^-1	webbook

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'	3045		Shim
2	A'	2969		Shim
3	A'	2943		Shim
4	A'	1754		Shim
5	A'	1454		Shim
6	A'	1445		Shim
7	A'	1371		Shim
8	A'	1207		Shim
9	A'	1166		Shim
10	A'	925		Shim
11	A'	767		Shim
12	A'	318		Shim
13	A"	3012		Shim
14	A"	1443		Shim
15	A"	1168		Shim
16	A"	1032		Shim
17	A"	332		Shim
18	A"	130		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.200		3	4			1976Hellwege(II/7)
rCO	1.334		2	3			1976Hellwege(II/7)	middle O to C=O
rCH	1.101		3	8			1976Hellwege(II/7)	C between O
rCO	1.437		1	2			1976Hellwege(II/7)	end C
rCH	1.086		1	5			1976Hellwege(II/7)	end C
aOCO	125.9		2	3	4		1976Hellwege(II/7)
aHCO	109.3		4	3	8		1976Hellwege(II/7)	middle C to middle O
aCOC	114.8		1	2	3		1976Hellwege(II/7)
aHCH	110.7		5	1	6		1976Hellwege(II/7)	end C
dCOCO	0		1	2	3	4	1976Hellwege(II/7)	assumed planar

Atom	x (Å)	y (Å)	z (Å)
C1	1.3590	0.4160	0.0000
O2	0.0000	0.8831	0.0000
C3	-0.9228	-0.0802	0.0000
O4	-0.7076	-1.2608	0.0000
H5	2.0151	1.2814	0.0000
H6	1.5121	-0.1821	0.8935
H7	1.5121	-0.1821	-0.8935
H8	-1.9955	0.0891	0.0000

	C1	O2	C3	O4	H5	H6	H7	H8
C1		1.4370	2.3351	2.6612	1.0860	1.0860	1.0860	3.3704
O2	1.4370		1.3340	2.2576	2.0541	2.0541	2.0541	2.1477
C3	2.3351	1.3340		1.2000	3.2381	2.5956	2.5956	1.0860
O4	2.6612	2.2576	1.2000		3.7250	2.6246	2.6246	1.8657
H5	1.0860	2.0541	3.2381	3.7250		1.7869	1.7869	4.1841
H6	1.0860	2.0541	2.5956	2.6246	1.7869		1.7869	3.6297
H7	1.0860	2.0541	2.5956	2.6246	1.7869	1.7869		3.6297
H8	3.3704	2.1477	1.0860	1.8657	4.1841	3.6297	3.6297

	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
C1	O2	C3	114.800	O2	C1	H5	108.200
O2	C1	H6	108.200	O2	C1	H7	108.200
O2	C3	O4	125.900	O2	C3	H8	124.800
O4	C3	H8	109.300	H5	C1	H6	110.712
H5	C1	H7	110.712	H6	C1	H7	110.712

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	1.634	0.678		1.770	1959Cur:1529	MW +-0.03 D μ₀	C_s	2	3

squib	reference	DOI
1959Cur:1529	RF Curl "Microwave Spectrum, Barrier to Internal Rotation, and structure of Methyl Formate" J. Chem. Phys. 30(6) 1529, 1959	10.1063/1.1730232
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
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.
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
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
C-O	2
C=O	1

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Experimental data for CH3OCHO (methyl formate)

Experimental data for CH₃OCHO (methyl formate)