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	hartrees
Energy at 0K	-552.660913
Energy at 298.15K	-552.661699
HF Energy	-552.660913
Nuclear repulsion energy	91.851857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1070	1027	49.47
2	A'	776	744	245.63
3	A'	465	446	6.17

Atom	x (Å)	y (Å)
N1	0.000	0.735
S2	-0.795	-0.614
F3	1.414	0.519

	N1	S2	F3
N1		1.5660	1.4301
S2	1.5660		2.4826
F3	1.4301	2.4826

Number	Element	Mulliken
1	N	-0.022
2	S	0.217
3	F	-0.195

All results from a given calculation for FNS (Thionitrosyl fluoride)

using model chemistry: TPSSh/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
	-0.810	-1.026	0.000	1.307
CHELPG
AIM
ESP

	x	y	z
x	4.299	1.493	0.000
y	1.493	3.686	0.000
z	0.000	0.000	1.902

<r²>	54.468
(<r²>)^1/2	7.380