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	hartrees
Energy at 0K	-552.672365
Energy at 298.15K	-552.673183
HF Energy	-552.672365
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1121	1070	55.80
2	A'	774	739	319.49
3	A'	485	463	7.36

Atom	x (Å)	y (Å)
N1	0.000	0.725
S2	-0.786	-0.610
F3	1.397	0.521

	N1	S2	F3
N1		1.5497	1.4120
S2	1.5497		2.4591
F3	1.4120	2.4591

Number	Element	Mulliken
1	N	0.004
2	S	0.143
3	F	-0.147

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

using model chemistry: wB97X-D/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
	-1.196	-1.293	0.000	1.761
CHELPG
AIM
ESP

	x	y	z
x	4.403	1.644	0.000
y	1.644	4.017	0.000
z	0.000	0.000	1.986

<r²>	53.942
(<r²>)^1/2	7.345