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	hartrees
Energy at 0K	-958.231784
Energy at 298.15K	-958.232287
HF Energy	-958.231784
Nuclear repulsion energy	145.733538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	794	794	100.65
2	A'	549	549	45.50
3	A'	262	262	1.75

Atom	x (Å)	y (Å)
S1	0.000	0.832
F2	1.599	0.431
Cl3	-0.846	-1.011

	S1	F2	Cl3
S1		1.6482	2.0278
F2	1.6482		2.8389
Cl3	2.0278	2.8389

Number	Element	Mulliken
1	S	0.285
2	F	-0.404
3	Cl	0.120

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

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
	-0.858	0.486	0.000	0.986
CHELPG
AIM
ESP

	x	y	z
x	5.801	1.120	0.000
y	1.120	6.566	0.000
z	0.000	0.000	4.466

<r²>	84.019
(<r²>)^1/2	9.166