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	hartrees
Energy at 0K	-957.838104
Energy at 298.15K	-957.838548
HF Energy	-957.838104
Nuclear repulsion energy	145.503439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	741	741	98.90
2	A'	523	523	45.08
3	A'	252	252	1.19

Atom	x (Å)	y (Å)
S1	0.000	0.826
F2	1.604	0.455
Cl3	-0.849	-1.018

	S1	F2	Cl3
S1		1.6461	2.0298
F2	1.6461		2.8611
Cl3	2.0298	2.8611

Number	Element	Mulliken
1	S	0.662
2	F	-0.501
3	Cl	-0.160

All results from a given calculation for SFCl (Sulfur chloride fluoride)

using model chemistry: PBEPBE/daug-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
x	6.067	1.200	0.000
y	1.200	6.881	0.000
z	0.000	0.000	4.707

<r²>	84.557
(<r²>)^1/2	9.195