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	hartrees
Energy at 0K	-550.882753
Energy at 298.15K	-550.883571
HF Energy	-550.882753
Nuclear repulsion energy	93.207716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1072	1055	54.36
2	A'	813	800	226.99
3	A'	480	472	3.90

Atom	x (Å)	y (Å)
N1	0.000	0.726
S2	-0.776	-0.622
F3	1.379	0.541

	N1	S2	F3
N1		1.5549	1.3912
S2	1.5549		2.4481
F3	1.3912	2.4481

Number	Element	Mulliken
1	N	0.087
2	S	-0.004
3	F	-0.083

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

using model chemistry: LSDA/6-31G(2df,p)

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
	-0.534	-0.938	0.000	1.079
CHELPG
AIM
ESP

	x	y	z
x	4.587	1.315	0.000
y	1.315	4.039	0.000
z	0.000	0.000	2.456

<r²>	53.280
(<r²>)^1/2	7.299