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	hartrees
Energy at 0K	-552.441194
Energy at 298.15K	-552.441867
HF Energy	-552.441194
Nuclear repulsion energy	97.422908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1401	1348	24.43
2	A'	654	629	208.32
3	A'	359	345	13.57

Atom	x (Å)	y (Å)
S1	0.000	0.449
N2	1.415	0.088
F3	-1.101	-0.866

	S1	N2	F3
S1		1.4604	1.7144
N2	1.4604		2.6906
F3	1.7144	2.6906

Number	Element	Mulliken
1	S	0.962
2	N	-0.507
3	F	-0.455

All results from a given calculation for FSN (Thiazyl fluoride)

using model chemistry: PBE1PBE/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
	-0.678	1.889	0.000	2.007
CHELPG
AIM
ESP

	x	y	z
x	5.509	0.427	0.000
y	0.427	3.771	0.000
z	0.000	0.000	2.928

<r²>	49.897
(<r²>)^1/2	7.064