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	hartrees
Energy at 0K	-550.898296
Energy at 298.15K
HF Energy	-550.898296
Nuclear repulsion energy	92.463870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1077	1077	52.73
2	A'	742	742	240.22
3	A'	465	465	8.53

Atom	x (Å)	y (Å)
N1	0.000	0.729
S2	-0.789	-0.612
F3	1.403	0.522

	N1	S2	F3
N1		1.5560	1.4185
S2	1.5560		2.4683
F3	1.4185	2.4683

Number	Element	Mulliken
1	N	-0.036
2	S	0.162
3	F	-0.126

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

using model chemistry: LSDA/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
	-0.871	-1.160	0.000	1.451
CHELPG
AIM
ESP

	x	y	z
x	4.141	1.482	0.000
y	1.482	3.488	0.000
z	0.000	0.000	1.772

<r²>	53.914
(<r²>)^1/2	7.343