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	hartrees
Energy at 0K	-634.878487
Energy at 298.15K	-634.879247
HF Energy	-634.878487
Nuclear repulsion energy	102.552780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	914	879	55.29
2	A'	746	718	21.00
3	A'	391	376	1.15

Atom	x (Å)	y (Å)
Cl1	-0.740	-0.689
O2	0.000	0.807
F3	1.398	0.583

	Cl1	O2	F3
Cl1		1.6693	2.4883
O2	1.6693		1.4163
F3	2.4883	1.4163

Number	Element	Mulliken
1	Cl	0.286
2	O	-0.138
3	F	-0.148

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

using model chemistry: HSEh1PBE/aug-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
	-0.783	-0.674	0.000	1.033
CHELPG
AIM
ESP

	x	y	z
x	4.509	0.922	0.000
y	0.922	3.959	0.000
z	0.000	0.000	2.822

<r²>	57.131
(<r²>)^1/2	7.559