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	hartrees
Energy at 0K	-834.823674
Energy at 298.15K	-834.825763
HF Energy	-834.823674
Nuclear repulsion energy	288.210284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1203	1165	110.27
2	A'	681	660	126.49
3	A'	477	462	7.75
4	A'	454	439	25.77
5	A'	294	285	7.04
6	A'	209	202	3.21
7	A"	694	672	526.35
8	A"	474	459	7.57
9	A"	379	367	0.52

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.288	0.050	0.000
O2	0.248	-1.379	0.000
F3	-1.260	0.634	0.000
F4	0.248	0.248	1.736
F5	0.248	0.248	-1.736

	Cl1	O2	F3	F4	F5
Cl1		1.4303	1.6542	1.7476	1.7476
O2	1.4303		2.5150	2.3796	2.3796
F3	1.6542	2.5150		2.3311	2.3311
F4	1.7476	2.3796	2.3311		3.4719
F5	1.7476	2.3796	2.3311	3.4719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	Cl1	F3	109.035	O2	Cl1	F4	96.460
O2	Cl1	F5	96.460	F3	Cl1	F4	86.465
F3	Cl1	F5	86.465	F4	Cl1	F5	166.726

All results from a given calculation for ClOF₃ (Chlorine trifluoride oxide)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Cl	1.030
2	O	-0.240
3	F	-0.165
4	F	-0.313
5	F	-0.313

	x	y	z	Total
	0.803	0.326	0.000	0.867
CHELPG
AIM
ESP

	x	y	z
x	3.191	-0.628	0.000
y	-0.628	3.837	0.000
z	0.000	0.000	5.559

<r²>	112.486
(<r²>)^1/2	10.606

All results from a given calculation for ClOF3 (Chlorine trifluoride oxide)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for ClOF₃ (Chlorine trifluoride oxide)