CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-378.80	0.50	kJ mol^-1	Gurvich
Hfg(0K)	-371.51	0.50	kJ mol^-1	Gurvich
Entropy (298.15K)	248.87		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.90		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	45.80		J K^-1 mol^-1	Gurvich
Barrier to Internal Rotation	69.4		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'	3570		1966Herzberg					OH str
2	A'	2943		1966Herzberg					CH stretch
3	A'	1770		1966Herzberg					C=O str
4	A'	1387		1966Herzberg					CH bend
5	A'	1229		1966Herzberg					OH bend
6	A'	1105		1966Herzberg					CO stretch
7	A'	625		1966Herzberg					OCO bend
8	A"	1033		1966Herzberg					CH bend
9	A"	638		1966Herzberg					torsion

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.202		1	3			1966Herzberg
rCO	1.343		1	2			1966Herzberg
rCH	1.097		1	4			1966Herzberg
rOH	0.972		2	5			1966Herzberg
aOCO	124.9		2	1	3		1966Herzberg
aHCO	124.1		3	1	4		1966Herzberg
aHOC	106.3		1	2	5		1966Herzberg

Atom	x (Å)	y (Å)
C1	0.0000	0.4220
O2	-1.0338	-0.4353
O3	1.1587	0.1022
H4	-0.3512	1.4612
H5	-0.6482	-1.3276

	C1	O2	O3	H4	H5
C1		1.3430	1.2020	1.0970	1.8658
O2	1.3430		2.2574	2.0157	0.9720
O3	1.2020	2.2574		2.0314	2.3041
H4	1.0970	2.0157	2.0314		2.8046
H5	1.8658	0.9720	2.3041	2.8046

	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	-1.380	-0.269	0.000	1.410	1984Gra/Gub	x y switched from ref	C_s	2	3
1	2	¹A^'	C_s		2.650	2.710	0.000	3.790	1976Hoc:1113-1121	MW μ₀	C_s	2	3

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1976Hoc:1113-1121	WH Hocking "The Other Rotamer of Formic Acid, cis-HCOOH" Zeitschrift für Naturforschung A 31A(9) 1113-1121, 1976	10.1515/zna-1976-0919
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.300		O2	C1	O3	124.900
O2	C1	H4	111.000		O3	C1	H4	124.100

Bond Type	Count
C=O	1
C-O	1
H-C	1
H-O	1

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Experimental data for HCOOH (Formic acid)