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
1	A'	1222		1972Chr/Cur:2196
2	A'	694
3	A'	489
4	A'	482
5	A'	319
6	A'	224
7	A"	676
8	A"	499
9	A"	412

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOCl	1.405	0.003	1	2			1982Obe/Chr:273
rFCl	1.603	0.004	1	3			1982Obe/Chr:273	equitorial
rFCl	1.713	0.003	1	4			1982Obe/Chr:273	axial
aFClO	108.9	0.9	2	1	3		1982Obe/Chr:273	equitorial
aFClF	87.9	1.2	3	1	4		1982Obe/Chr:273	axial to equitorial
aOClF	94.7	2	2	1	4		1982Obe/Chr:273	axial F

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.2697	0.0745	0.0000
O2	-0.2531	-1.3304	0.0000
F3	1.2406	0.6117	0.0000
F4	-0.2531	0.2151	1.7071
F5	-0.2531	0.2151	-1.7071

	Cl1	O2	F3	F4	F5
Cl1		1.4050	1.6030	1.7130	1.7130
O2	1.4050		2.4500	2.3028	2.3028
F3	1.6030	2.4500		2.3028	2.3028
F4	1.7130	2.3028	2.3028		3.4143
F5	1.7130	2.3028	2.3028	3.4143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	Cl1	F3	108.900	O2	Cl1	F4	94.700
O2	Cl1	F5	94.700	F3	Cl1	F4	87.900
F3	Cl1	F5	87.900	F4	Cl1	F5	170.520

	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							C_s	2	3

squib	reference	DOI
1972Chr/Cur:2196	KO Christie, EC Curtis "Chlorine Trifluoride Oxide. III. Vibrational Spectrum, Force Constants, and Thermodynamic Properties" Inorgainc Chemistry 11(9), 1972, 2196	10.1021/ic50115a042
1982Obe/Chr:273	H Oberhammer, KO Christie "Gas-Phase Structure of Chlorine Trifluoride Oxide, ClF3O" Inorg. Chem. 1982, 21, 273-275	10.1021/ic00131a050

Bond Type	Count
O=Cl	1
F-Cl	3

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Experimental data for ClOF3 (Chlorine trifluoride oxide)

Experimental data for ClOF₃ (Chlorine trifluoride oxide)