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	hartrees
Energy at 0K	-545.830720
Energy at 298.15K	-545.831363
HF Energy	-545.830720
Nuclear repulsion energy	94.155691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1177	1039	13.30
2	A'	780	689	36.79
3	A'	378	334	9.64

Atom	x (Å)	y (Å)
S1	0.000	0.517
N2	1.434	-0.137
F3	-1.115	-0.813

	S1	N2	F3
S1		1.5757	1.7358
N2	1.5757		2.6370
F3	1.7358	2.6370

Number	Element	Mulliken
1	S	0.466
2	N	-0.305
3	F	-0.161

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

using model chemistry: HSEh1PBE/STO-3G

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
	-1.199	1.284	0.000	1.757
CHELPG
AIM
ESP

	x	y	z
x	2.939	0.213	0.000
y	0.213	1.253	0.000
z	0.000	0.000	0.644

<r²>	48.875
(<r²>)^1/2	6.991