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	hartrees
Energy at 0K	-834.315736
Energy at 298.15K	-834.317631
HF Energy	-834.315736
Nuclear repulsion energy	283.527512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1166	1158	94.99
2	A'	641	636	116.51
3	A'	459	456	10.71
4	A'	419	416	21.00
5	A'	268	266	6.08
6	A'	193	192	3.15
7	A"	679	675	457.35
8	A"	445	442	5.15
9	A"	345	343	0.33

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.283	0.051	0.000
O2	0.270	-1.393	0.000
F3	-1.314	0.595	0.000
F4	0.270	0.273	1.761
F5	0.270	0.273	-1.761

	Cl1	O2	F3	F4	F5
Cl1		1.4440	1.6870	1.7747	1.7747
O2	1.4440		2.5421	2.4242	2.4242
F3	1.6870	2.5421		2.3906	2.3906
F4	1.7747	2.4242	2.3906		3.5214
F5	1.7747	2.4242	2.3906	3.5214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	Cl1	F3	108.316	O2	Cl1	F4	97.192
O2	Cl1	F5	97.192	F3	Cl1	F4	87.313
F3	Cl1	F5	87.313	F4	Cl1	F5	165.587

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

using model chemistry: PBEPBE/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	0.965
2	O	-0.211
3	F	-0.165
4	F	-0.295
5	F	-0.295

	x	y	z	Total
	0.812	0.162	0.000	0.828
CHELPG
AIM
ESP

	x	y	z
x	3.374	-0.638	0.000
y	-0.638	3.946	0.000
z	0.000	0.000	5.850

<r²>	115.746
(<r²>)^1/2	10.759

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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