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	hartrees
Energy at 0K	-552.381606
Energy at 298.15K	-552.382381
HF Energy	-552.215298
Nuclear repulsion energy	91.703278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1044	991	47.07
2	A'	756	718	239.89
3	A'	465	441	7.47

Atom	x (Å)	y (Å)
N1	0.000	0.739
S2	-0.797	-0.612
F3	1.417	0.513

	N1	S2	F3
N1		1.5684	1.4351
S2	1.5684		2.4835
F3	1.4351	2.4835

Number	Element	Mulliken
1	N	-0.006
2	S	0.226
3	F	-0.220

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

using model chemistry: B2PLYP/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
	-1.013	-1.140	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	4.256	1.441	0.000
y	1.441	3.591	0.000
z	0.000	0.000	1.890

<r²>	54.644
(<r²>)^1/2	7.392