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	hartrees
Energy at 0K	-552.451333
Energy at 298.15K	-552.452166
HF Energy	-552.451333
Nuclear repulsion energy	93.375184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1129	1129	57.48
2	A'	801	801	274.42
3	A'	487	487	5.60

Atom	x (Å)	y (Å)
N1	0.000	0.720
S2	-0.781	-0.608
F3	1.389	0.521

	N1	S2	F3
N1		1.5411	1.4028
S2	1.5411		2.4462
F3	1.4028	2.4462

Number	Element	Mulliken
1	N	-0.012
2	S	0.141
3	F	-0.129

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

using model chemistry: PBE1PBE/cc-pCVTZ

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
	-1.008	-1.183	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	4.673	1.351	0.000
y	1.351	4.078	0.000
z	0.000	0.000	2.427

<r²>	53.323
(<r²>)^1/2	7.302