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	hartrees
Energy at 0K	-552.740278
Energy at 298.15K
HF Energy	-552.740278
Nuclear repulsion energy	98.150858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1403	1403	15.82
2	A'	664	664	169.39
3	A'	363	363	14.24

Atom	x (Å)	y (Å)
S1	0.000	0.435
N2	1.414	0.108
F3	-1.100	-0.857

	S1	N2	F3
S1		1.4511	1.6961
N2	1.4511		2.6926
F3	1.6961	2.6926

Number	Element	Mulliken
1	S	0.614
2	N	-0.276
3	F	-0.338

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

using model chemistry: B3LYPultrafine/cc-pV(D+d)Z

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
	-0.858	1.719	0.000	1.922
CHELPG
AIM
ESP

	x	y	z
x	4.406	0.362	0.000
y	0.362	2.455	0.000
z	0.000	0.000	1.775

<r²>	49.110
(<r²>)^1/2	7.008