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	hartrees
Energy at 0K	-552.546978
Energy at 298.15K	-552.547799
HF Energy	-552.546978
Nuclear repulsion energy	92.590631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1094	1046	53.72
2	A'	824	788	249.21
3	A'	483	462	4.70

Atom	x (Å)	y (Å)
N1	0.000	0.730
S2	-0.784	-0.618
F3	1.394	0.531

	N1	S2	F3
N1		1.5601	1.4087
S2	1.5601		2.4632
F3	1.4087	2.4632

Number	Element	Mulliken
1	N	-0.013
2	S	0.212
3	F	-0.199

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

using model chemistry: B3PW91/6-31G*

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
	-0.764	-1.051	0.000	1.300
CHELPG
AIM
ESP

	x	y	z
x	4.166	1.469	0.000
y	1.469	3.688	0.000
z	0.000	0.000	1.903

<r²>	53.842
(<r²>)^1/2	7.338