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	hartrees
Energy at 0K	-552.389412
Energy at 298.15K	-552.390139
HF Energy	-552.389412
Nuclear repulsion energy	99.249085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1421	1354	19.25
2	A'	725	691	175.70
3	A'	386	367	15.18

Atom	x (Å)	y (Å)
S1	0.000	0.430
N2	1.407	0.071
F3	-1.094	-0.819

	S1	N2	F3
S1		1.4521	1.6609
N2	1.4521		2.6555
F3	1.6609	2.6555

Number	Element	Mulliken
1	S	0.710
2	N	-0.354
3	F	-0.355

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

using model chemistry: PBE1PBE/6-31G**

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
	-1.077	1.544	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	4.550	0.229	0.000
y	0.229	2.520	0.000
z	0.000	0.000	1.982

<r²>	48.225
(<r²>)^1/2	6.944