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	hartrees
Energy at 0K	-958.105758
Energy at 298.15K	-958.106244
HF Energy	-958.105758
Nuclear repulsion energy	145.195870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	782	755	99.33
2	A'	540	521	45.39
3	A'	257	248	1.66

Atom	x (Å)	y (Å)
S1	0.000	0.833
F2	1.606	0.436
Cl3	-0.850	-1.015

	S1	F2	Cl3
S1		1.6545	2.0340
F2	1.6545		2.8535
Cl3	2.0340	2.8535

Number	Element	Mulliken
1	S	0.545
2	F	-0.392
3	Cl	-0.152

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

using model chemistry: B3PW91/aug-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
	-0.864	0.480	0.000	0.989
CHELPG
AIM
ESP

	x	y	z
x	5.665	1.141	0.000
y	1.141	6.383	0.000
z	0.000	0.000	4.204

<r²>	84.549
(<r²>)^1/2	9.195