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	hartrees
Energy at 0K	-634.825664
Energy at 298.15K	-634.826307
HF Energy	-634.825664
Nuclear repulsion energy	100.210730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	808	803	37.67
2	A'	641	637	75.73
3	A'	353	351	0.64

Atom	x (Å)	y (Å)
Cl1	-0.766	-0.694
O2	0.000	0.816
F3	1.447	0.585

	Cl1	O2	F3
Cl1		1.6924	2.5556
O2	1.6924		1.4651
F3	2.5556	1.4651

Number	Element	Mulliken
1	Cl	0.155
2	O	-0.054
3	F	-0.101

All results from a given calculation for ClOF (Chlorine hypofluorite)

using model chemistry: PBEPBEultrafine/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.880	-0.751	0.000	1.157
CHELPG
AIM
ESP

	x	y	z
x	3.968	1.158	0.000
y	1.158	3.363	0.000
z	0.000	0.000	1.771

<r²>	59.140
(<r²>)^1/2	7.690