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	hartrees
Energy at 0K	-44.042748
Energy at 298.15K	-44.043498
HF Energy	-44.042748
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	976	976	53.51
2	A'	787	787	237.35
3	A'	434	434	3.79

Atom	x (Å)	y (Å)
N1	0.000	0.768
S2	-0.820	-0.647
F3	1.457	0.554

	N1	S2	F3
N1		1.6356	1.4728
S2	1.6356		2.5743
F3	1.4728	2.5743

Number	Element	Mulliken
1	N	-0.073
2	S	0.258
3	F	-0.184

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

using model chemistry: wB97X-D/CEP-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
	-1.383	-1.393	0.000	1.962
CHELPG
AIM
ESP

	x	y	z
x	4.250	1.975	0.000
y	1.975	3.666	0.000
z	0.000	0.000	1.350

<r²>	40.837
(<r²>)^1/2	6.390