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	hartrees
Energy at 0K	-552.443356
Energy at 298.15K	-552.444031
HF Energy	-552.443356
Nuclear repulsion energy	90.674669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1075	1062	64.31
2	A'	600	594	261.83
3	A'	419	414	37.03

Atom	x (Å)	y (Å)
N1	0.000	0.732
S2	-0.827	-0.582
F3	1.470	0.465

	N1	S2	F3
N1		1.5525	1.4943
S2	1.5525		2.5242
F3	1.4943	2.5242

Number	Element	Mulliken
1	N	-0.240
2	S	0.451
3	F	-0.211

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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
	-1.616	-1.297	0.000	2.072
CHELPG
AIM
ESP

	x	y	z
x	6.368	1.294	0.000
y	1.294	5.006	0.000
z	0.000	0.000	3.371

<r²>	56.034
(<r²>)^1/2	7.486