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	hartrees
Energy at 0K	-545.886101
Energy at 298.15K	-545.886930
HF Energy	-545.886101
Nuclear repulsion energy	90.374462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1218	1075	99.37
2	A'	1087	960	5.33
3	A'	487	430	0.90

Atom	x (Å)	y (Å)
N1	0.000	0.766
S2	-0.787	-0.659
F3	1.399	0.576

	N1	S2	F3
N1		1.6276	1.4119
S2	1.6276		2.5110
F3	1.4119	2.5110

Number	Element	Mulliken
1	N	-0.153
2	S	0.167
3	F	-0.014

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

using model chemistry: HSEh1PBE/STO-3G

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
	0.131	-0.864	0.000	0.874
CHELPG
AIM
ESP

	x	y	z
x	2.231	1.275	0.000
y	1.275	1.825	0.000
z	0.000	0.000	0.707

<r²>	53.940
(<r²>)^1/2	7.344