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	hartrees
Energy at 0K	-552.675930
Energy at 298.15K	-552.676592
HF Energy	-552.675930
Nuclear repulsion energy	97.791162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1399	1349	23.90
2	A'	626	604	214.15
3	A'	364	351	16.29

Atom	x (Å)	y (Å)
S1	0.000	0.447
N2	1.410	0.088
F3	-1.097	-0.863

	S1	N2	F3
S1		1.4548	1.7080
N2	1.4548		2.6806
F3	1.7080	2.6806

Number	Element	Mulliken
1	S	0.559
2	N	-0.237
3	F	-0.323

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

using model chemistry: B3PW91/TZVP

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
	-0.675	2.034	0.000	2.143
CHELPG
AIM
ESP

	x	y	z
x	5.143	0.326	0.000
y	0.326	2.880	0.000
z	0.000	0.000	1.946

<r²>	49.602
(<r²>)^1/2	7.043