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	hartrees
Energy at 0K	-552.377274
Energy at 298.15K	-552.378112
HF Energy	-552.377274
Nuclear repulsion energy	92.975499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1109	1054	57.45
2	A'	854	812	248.28
3	A'	491	467	3.72

Atom	x (Å)	y (Å)
N1	0.000	0.729
S2	-0.779	-0.620
F3	1.384	0.535

	N1	S2	F3
N1		1.5577	1.3977
S2	1.5577		2.4522
F3	1.3977	2.4522

Number	Element	Mulliken
1	N	-0.007
2	S	0.206
3	F	-0.199

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

using model chemistry: HSEh1PBE/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
	-0.708	-1.027	0.000	1.248
CHELPG
AIM
ESP

	x	y	z
x	4.107	1.459	0.000
y	1.459	3.693	0.000
z	0.000	0.000	1.905

<r²>	53.539
(<r²>)^1/2	7.317