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	hartrees
Energy at 0K	-546.175270
Energy at 298.15K	-546.176073
HF Energy	-546.175270
Nuclear repulsion energy	89.432900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1155	1155	93.86
2	A'	1053	1053	5.22
3	A'	472	472	0.70

Atom	x (Å)	y (Å)
N1	0.000	0.772
S2	-0.797	-0.663
F3	1.417	0.577

	N1	S2	F3
N1		1.6413	1.4307
S2	1.6413		2.5382
F3	1.4307	2.5382

Number	Element	Mulliken
1	N	-0.154
2	S	0.158
3	F	-0.004

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

using model chemistry: TPSSh/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
	0.180	-0.831	0.000	0.850
CHELPG
AIM
ESP

	x	y	z
x	2.315	1.285	0.000
y	1.285	1.829	0.000
z	0.000	0.000	0.700

<r²>	54.780
(<r²>)^1/2	7.401