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	hartrees
Energy at 0K	-552.381653
Energy at 298.15K
HF Energy	-552.381653
Nuclear repulsion energy	93.070438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1119	1119	55.55
2	A'	799	799	253.80
3	A'	488	488	5.34

Atom	x (Å)	y (Å)
N1	0.000	0.726
S2	-0.781	-0.614
F3	1.389	0.527

	N1	S2	F3
N1		1.5507	1.4026
S2	1.5507		2.4516
F3	1.4026	2.4516

Number	Element	Mulliken
1	N	-0.015
2	S	0.177
3	F	-0.162

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

using model chemistry: PBE1PBE/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
	-0.954	-1.156	0.000	1.499
CHELPG
AIM
ESP

	x	y	z
x	4.002	1.463	0.000
y	1.463	3.498	0.000
z	0.000	0.000	1.770

<r²>	53.454
(<r²>)^1/2	7.311