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	hartrees
Energy at 0K	-552.711978
Energy at 298.15K	-552.712649
HF Energy	-552.711978
Nuclear repulsion energy	97.395432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1399	1341	24.48
2	A'	651	624	208.37
3	A'	358	343	13.72

Atom	x (Å)	y (Å)
S1	0.000	0.449
N2	1.415	0.090
F3	-1.101	-0.868

	S1	N2	F3
S1		1.4597	1.7160
N2	1.4597		2.6916
F3	1.7160	2.6916

Number	Element	Mulliken
1	S	0.948
2	N	-0.495
3	F	-0.453

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

using model chemistry: mPW1PW91/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
	-0.665	1.911	0.000	2.023
CHELPG
AIM
ESP

	x	y	z
x	5.500	0.430	0.000
y	0.430	3.765	0.000
z	0.000	0.000	2.924

<r²>	49.904
(<r²>)^1/2	7.064