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	hartrees
Energy at 0K	-552.397493
Energy at 298.15K	-552.398302
HF Energy	-552.397493
Nuclear repulsion energy	92.539871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1114	1071	57.62
2	A'	763	734	297.46
3	A'	478	460	9.03

Atom	x (Å)	y (Å)
N1	0.000	0.731
S2	-0.787	-0.613
F3	1.400	0.521

	N1	S2	F3
N1		1.5575	1.4152
S2	1.5575		2.4636
F3	1.4152	2.4636

Number	Element	Mulliken
1	N	-0.137
2	S	0.449
3	F	-0.311

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

using model chemistry: PBE1PBE/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
	-1.139	-1.181	0.000	1.640
CHELPG
AIM
ESP

	x	y	z
x	5.606	1.238	0.000
y	1.238	4.849	0.000
z	0.000	0.000	3.146

<r²>	54.234
(<r²>)^1/2	7.364