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	hartrees
Energy at 0K	-552.700000
Energy at 298.15K	-552.700801
HF Energy	-552.700000
Nuclear repulsion energy	92.619208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1125	1077	56.74
2	A'	746	715	297.04
3	A'	474	454	9.73

Atom	x (Å)	y (Å)
N1	0.000	0.731
S2	-0.789	-0.607
F3	1.402	0.512

	N1	S2	F3
N1		1.5531	1.4194
S2	1.5531		2.4604
F3	1.4194	2.4604

Number	Element	Mulliken
1	N	-0.133
2	S	0.444
3	F	-0.311

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

using model chemistry: B1B95/aug-cc-pVDZ

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
	-1.227	-1.209	0.000	1.723
CHELPG
AIM
ESP

	x	y	z
x	5.586	1.224	0.000
y	1.224	4.792	0.000
z	0.000	0.000	3.117

<r²>	54.089
(<r²>)^1/2	7.354