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	hartrees
Energy at 0K	-552.746352
Energy at 298.15K	-552.747032
HF Energy	-552.746352
Nuclear repulsion energy	98.269771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1412	1348	23.87
2	A'	642	612	222.24
3	A'	373	356	16.68

Atom	x (Å)	y (Å)
S1	0.000	0.445
N2	1.404	0.078
F3	-1.092	-0.852

	S1	N2	F3
S1		1.4515	1.6962
N2	1.4515		2.6643
F3	1.6962	2.6643

Number	Element	Mulliken
1	S	0.558
2	N	-0.238
3	F	-0.320

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

using model chemistry: mPW1PW91/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
	-0.715	2.014	0.000	2.137
CHELPG
AIM
ESP

	x	y	z
x	5.074	0.284	0.000
y	0.284	2.839	0.000
z	0.000	0.000	1.943

<r²>	49.204
(<r²>)^1/2	7.015