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	hartrees
Energy at 0K	-957.876014
Energy at 298.15K	-957.876483
HF Energy	-957.710579
Nuclear repulsion energy	144.373358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	765	765	97.07
2	A'	529	529	45.79
3	A'	254	254	1.67

Atom	x (Å)	y (Å)
S1	0.000	0.840
F2	1.613	0.434
Cl3	-0.854	-1.021

	S1	F2	Cl3
S1		1.6635	2.0476
F2	1.6635		2.8640
Cl3	2.0476	2.8640

Number	Element	Mulliken
1	S	0.385
2	F	-0.443
3	Cl	0.059

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

using model chemistry: B2PLYP/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
	-0.923	0.564	0.000	1.082
CHELPG
AIM
ESP

	x	y	z
x	5.957	1.166	0.000
y	1.166	6.708	0.000
z	0.000	0.000	4.500

<r²>	85.491
(<r²>)^1/2	9.246