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	hartrees
Energy at 0K	-544.290110
Energy at 298.15K	-544.290908
HF Energy	-544.290110
Nuclear repulsion energy	89.554233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1149	1029	93.56
2	A'	1049	940	5.83
3	A'	469	420	0.58

Atom	x (Å)	y (Å)
N1	0.000	0.769
S2	-0.795	-0.665
F3	1.414	0.585

	N1	S2	F3
N1		1.6397	1.4257
S2	1.6397		2.5380
F3	1.4257	2.5380

Number	Element	Mulliken
1	N	-0.168
2	S	0.148
3	F	0.019

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

using model chemistry: LSDA/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
	0.323	-0.814	0.000	0.876
CHELPG
AIM
ESP

	x	y	z
x	2.315	1.269	0.000
y	1.269	1.814	0.000
z	0.000	0.000	0.705

<r²>	54.689
(<r²>)^1/2	7.395