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	hartrees
Energy at 0K	-957.750843
Energy at 298.15K	-957.751269
HF Energy	-957.750843
Nuclear repulsion energy	143.413792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	750	745	77.56
2	A'	511	509	47.21
3	A'	239	238	1.67

Atom	x (Å)	y (Å)
S1	0.000	0.834
F2	1.630	0.468
Cl3	-0.863	-1.033

	S1	F2	Cl3
S1		1.6708	2.0568
F2	1.6708		2.9099
Cl3	2.0568	2.9099

Number	Element	Mulliken
1	S	0.336
2	F	-0.252
3	Cl	-0.084

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

using model chemistry: PBEPBEultrafine/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
	-0.810	0.600	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	4.196	1.418	0.000
y	1.418	5.070	0.000
z	0.000	0.000	2.026

<r²>	86.276
(<r²>)^1/2	9.288