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	hartrees
Energy at 0K	-552.336633
Energy at 298.15K	-552.337377
HF Energy	-552.336633
Nuclear repulsion energy	90.944906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1038	1023	49.00
2	A'	720	709	231.60
3	A'	446	440	10.24

Atom	x (Å)	y (Å)
N1	0.000	0.740
S2	-0.807	-0.614
F3	1.434	0.515

	N1	S2	F3
N1		1.5759	1.4517
S2	1.5759		2.5089
F3	1.4517	2.5089

Number	Element	Mulliken
1	N	-0.037
2	S	0.211
3	F	-0.174

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

using model chemistry: PBEPBE/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
	-0.782	-1.011	0.000	1.279
CHELPG
AIM
ESP

	x	y	z
x	4.454	1.520	0.000
y	1.520	3.718	0.000
z	0.000	0.000	1.920

<r²>	55.282
(<r²>)^1/2	7.435