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	hartrees
Energy at 0K	-44.114449
Energy at 298.15K	-44.115270
HF Energy	-44.114449
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1113	1113	64.33
2	A'	827	827	286.53
3	A'	479	479	4.87

Atom	x (Å)	y (Å)
N1	0.000	0.732
S2	-0.789	-0.615
F3	1.403	0.524

	N1	S2	F3
N1		1.5607	1.4182
S2	1.5607		2.4700
F3	1.4182	2.4700

Number	Element	Mulliken
1	N	0.047
2	S	0.106
3	F	-0.153

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

using model chemistry: wB97X-D/CEP-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
	-1.113	-1.278	0.000	1.695
CHELPG
AIM
ESP

	x	y	z
x	4.263	1.644	0.000
y	1.644	3.693	0.000
z	0.000	0.000	1.792

<r²>	38.182
(<r²>)^1/2	6.179