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	hartrees
Energy at 0K	-552.747322
Energy at 298.15K	-552.748065
HF Energy	-552.747322
Nuclear repulsion energy	91.548252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1089	1051	52.17
2	A'	669	646	303.69
3	A'	452	437	20.25

Atom	x (Å)	y (Å)
N1	0.000	0.730
S2	-0.808	-0.598
F3	1.436	0.496

	N1	S2	F3
N1		1.5549	1.4552
S2	1.5549		2.4966
F3	1.4552	2.4966

Number	Element	Mulliken
1	N	-0.006
2	S	0.180
3	F	-0.174

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

using model chemistry: B3LYP/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
	-1.540	-1.404	0.000	2.084
CHELPG
AIM
ESP

	x	y	z
x	4.681	1.663	0.000
y	1.663	3.981	0.000
z	0.000	0.000	1.984

<r²>	55.200
(<r²>)^1/2	7.430