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	hartrees
Energy at 0K	-552.651831
Energy at 298.15K	-552.652663
HF Energy	-552.651831
Nuclear repulsion energy	92.741571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1104	1104	52.47
2	A'	801	801	256.13
3	A'	486	486	5.17

Atom	x (Å)	y (Å)
N1	0.000	0.730
S2	-0.781	-0.621
F3	1.389	0.536

	N1	S2	F3
N1		1.5608	1.4021
S2	1.5608		2.4588
F3	1.4021	2.4588

Number	Element	Mulliken
1	N	-0.002
2	S	0.165
3	F	-0.163

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

using model chemistry: mPW1PW91/cc-pCVDZ

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
	-0.934	-1.126	0.000	1.463
CHELPG
AIM
ESP

	x	y	z
x	3.999	1.484	0.000
y	1.484	3.542	0.000
z	0.000	0.000	1.771

<r²>	53.737
(<r²>)^1/2	7.331