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	hartrees
Energy at 0K	-552.676914
Energy at 298.15K	-552.677554
HF Energy	-552.676914
Nuclear repulsion energy	90.000415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1058	1043	62.09
2	A'	575	566	250.20
3	A'	403	397	55.90

Atom	x (Å)	y (Å)
N1	0.000	0.734
S2	-0.836	-0.583
F3	1.486	0.465

	N1	S2	F3
N1		1.5595	1.5098
S2	1.5595		2.5473
F3	1.5098	2.5473

Number	Element	Mulliken
1	N	0.003
2	S	0.183
3	F	-0.186

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

using model chemistry: B97D3/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
	-1.785	-1.392	0.000	2.264
CHELPG
AIM
ESP

	x	y	z
x	5.092	1.705	0.000
y	1.705	3.965	0.000
z	0.000	0.000	1.986

<r²>	56.591
(<r²>)^1/2	7.523