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	hartrees
Energy at 0K	-551.269306
Energy at 298.15K	-551.270246
HF Energy	-551.269306
Nuclear repulsion energy	95.737593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1272	1152	127.65
2	A'	1054	955	192.39
3	A'	542	491	0.42

Atom	x (Å)	y (Å)
N1	0.000	0.703
S2	-0.748	-0.623
F3	1.329	0.562

	N1	S2	F3
N1		1.5226	1.3366
S2	1.5226		2.3911
F3	1.3366	2.3911

Number	Element	Mulliken
1	N	0.193
2	S	0.051
3	F	-0.245

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

using model chemistry: HF/6-31G(2df,p)

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
	-0.743	-1.043	0.000	1.281
CHELPG
AIM
ESP

	x	y	z
x	4.168	1.302	0.000
y	1.302	4.050	0.000
z	0.000	0.000	2.417

<r²>	51.597
(<r²>)^1/2	7.183