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	hartrees
Energy at 0K	-549.959650
Energy at 298.15K	-549.960450
HF Energy	-549.959650
Nuclear repulsion energy	91.126872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1106	1056	66.89
2	A'	837	799	138.67
3	A'	447	427	2.67

Atom	x (Å)	y (Å)
N1	0.000	0.742
S2	-0.818	-0.580
F3	1.454	0.455

	N1	S2	F3
N1		1.5549	1.4824
S2	1.5549		2.4968
F3	1.4824	2.4968

Number	Element	Mulliken
1	N	-0.056
2	S	0.235
3	F	-0.179

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

using model chemistry: B1B95/3-21G*

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
	-1.168	-1.205	0.000	1.678
CHELPG
AIM
ESP

	x	y	z
x	4.075	1.395	0.000
y	1.395	3.068	0.000
z	0.000	0.000	1.560

<r²>	54.982
(<r²>)^1/2	7.415