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	hartrees
Energy at 0K	-552.760377
Energy at 298.15K	-552.761028
HF Energy	-552.760377
Nuclear repulsion energy	90.007708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1057	1057	59.25
2	A'	581	581	222.90
3	A'	405	405	34.96

Atom	x (Å)	y (Å)
N1	0.000	0.735
S2	-0.841	-0.570
F3	1.495	0.442

	N1	S2	F3
N1		1.5523	1.5230
S2	1.5523		2.5454
F3	1.5230	2.5454

Number	Element	Mulliken
1	N	-0.034
2	S	0.215
3	F	-0.181

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

using model chemistry: BLYP/cc-pCVTZ

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
	-1.716	-1.357	0.000	2.188
CHELPG
AIM
ESP

	x	y	z
x	5.390	1.434	0.000
y	1.434	4.029	0.000
z	0.000	0.000	2.422

<r²>	56.480
(<r²>)^1/2	7.515