CCCBDB listing of experimental data page 2

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Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
2	A_g	2949		2004Geo/Fre:187				C-H was 2
3	A_g	1670		2004Geo/Fre:187				C=O was 3
4	A_g	1415		2004Geo/Fre:187				C-O-H was 4
5	A_g	1375		2004Geo/Fre:187				H-C-O was 5
6	A_g	1214		2004Geo/Fre:187				C-O was 6
7	A_g	677		2004Geo/Fre:187				O-C=O was 7
9	A_g	137		2004Geo/Fre:187				ipb O-H.O was 9
10	A_u	1050		2004Geo/Fre:187				opb C-H was 13
11	A_u	922		2004Geo/Fre:187				opb O-H was 14
12	A_u	168		2004Geo/Fre:187				opb O-H.O was 15
13	A_u	69		2004Geo/Fre:187				twist was 16
14	B_g	1060		2004Geo/Fre:187				opb C-H was 10
16	B_g	230		2004Geo/Fre:187				opb O-H.O was 12
17	B_u	3084		2004Geo/Fre:187				O-H was 17
18	B_u	2939		2004Geo/Fre:187				C-H was 18
19	B_u	1746		2004Geo/Fre:187				C=O was 19
20	B_u	1454		2004Geo/Fre:187				C-O-H was 20
21	B_u	1364		2004Geo/Fre:187				H-C-O was 21
22	B_u	1218		2004Geo/Fre:187				C-O was 22
23	B_u	698		2004Geo/Fre:187				O-C=O was 23
24	B_u	268		2004Geo/Fre:187				O-H.O was 24

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.217	0.003	1	3			1998Kuc
rCO	1.320	0.003	1	5			1998Kuc
rOH	1.033	0.017	5	19			1998Kuc
rOO	2.696	0.007	3	6			1998Kuc
rOO	2.262	0.004	3	5			1998Kuc
aOCO	126.2	0.5	3	1	5		1998Kuc
aCOO	108.5	0.4	1	5	4		1998Kuc

Bond Type	Count
H-C	2
C-O	2
C=O	2
H-O	2
H..O	2

Atom 1	Atom 2
C1	O3
C1	O5
C1	H7
C2	O4
C2	O6
C2	H8
O3	H9
O4	H10
O5	H10
O6	H9

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_G	C_2h	True							C_2h	0	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
2004Geo/Fre:187	R Georges, M Freytes, D Hurtmans, I Kleiner, J Vander Auwera, M Herman "Jet-cooled and room temperature FTIR spectra of the dimer of formic acid in the gas phase" Chem. Phys. 305 (2004) 187-196	10.1016/j.chemphys.2004.06.027
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C2H4O4 (Formic acid dimer)

Experimental data for C₂H₄O₄ (Formic acid dimer)