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	hartrees
Energy at 0K	-549.531775
Energy at 298.15K	-549.532507
HF Energy	-549.410716
Nuclear repulsion energy	87.483559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	860	860	67.51
2	A'	834	834	104.18
3	A'	423	423	1.09

Atom	x (Å)	y (Å)
N1	0.000	0.800
S2	-0.822	-0.656
F3	1.461	0.545

	N1	S2	F3
N1		1.6719	1.4827
S2	1.6719		2.5788
F3	1.4827	2.5788

Number	Element	Mulliken
1	N	-0.144
2	S	0.307
3	F	-0.163

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

using model chemistry: B2PLYP/3-21G

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
	-0.783	-0.872	0.000	1.172
CHELPG
AIM
ESP

	x	y	z
x	3.873	1.672	0.000
y	1.672	3.255	0.000
z	0.000	0.000	1.379

<r²>	58.571
(<r²>)^1/2	7.653