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	hartrees
Energy at 0K	-552.426452
Energy at 298.15K	-552.427112
HF Energy	-552.426452
Nuclear repulsion energy	90.051789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1061	1049	61.92
2	A'	597	590	261.01
3	A'	408	404	40.82

Atom	x (Å)	y (Å)
N1	0.000	0.735
S2	-0.833	-0.587
F3	1.480	0.472

	N1	S2	F3
N1		1.5630	1.5032
S2	1.5630		2.5439
F3	1.5032	2.5439

Number	Element	Mulliken
1	N	-0.010
2	S	0.180
3	F	-0.170

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

using model chemistry: PBEPBEultrafine/TZVP

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
	-1.669	-1.385	0.000	2.169
CHELPG
AIM
ESP

	x	y	z
x	5.079	1.715	0.000
y	1.715	4.002	0.000
z	0.000	0.000	1.997

<r²>	56.606
(<r²>)^1/2	7.524