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	hartrees
Energy at 0K	-552.652427
Energy at 298.15K
HF Energy	-552.652427
Nuclear repulsion energy	93.025932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1119	1119	54.83
2	A'	792	792	254.08
3	A'	487	487	5.70

Atom	x (Å)	y (Å)
N1	0.000	0.725
S2	-0.783	-0.612
F3	1.391	0.525

	N1	S2	F3
N1		1.5498	1.4055
S2	1.5498		2.4532
F3	1.4055	2.4532

Number	Element	Mulliken
1	N	-0.015
2	S	0.181
3	F	-0.166

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

using model chemistry: mPW1PW91/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
	-0.993	-1.174	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	4.013	1.463	0.000
y	1.463	3.491	0.000
z	0.000	0.000	1.768

<r²>	53.472
(<r²>)^1/2	7.312