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	hartrees
Energy at 0K	-552.660531
Energy at 298.15K	-552.661201
HF Energy	-552.660531
Nuclear repulsion energy	90.644499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1051	1051	55.47
2	A'	599	599	235.34
3	A'	424	424	39.96

Atom	x (Å)	y (Å)
N1	0.000	0.734
S2	-0.823	-0.591
F3	1.463	0.479

	N1	S2	F3
N1		1.5593	1.4852
S2	1.5593		2.5242
F3	1.4852	2.5242

Number	Element	Mulliken
1	N	-0.066
2	S	0.263
3	F	-0.197

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

using model chemistry: B97D3/6-311G*

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
	-1.456	-1.272	0.000	1.933
CHELPG
AIM
ESP

	x	y	z
x	4.617	1.589	0.000
y	1.589	3.627	0.000
z	0.000	0.000	1.752

<r²>	55.853
(<r²>)^1/2	7.473