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	hartrees
Energy at 0K	-552.674220
Energy at 298.15K	-552.674959
HF Energy	-552.674220
Nuclear repulsion energy	91.548698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1102	1063	60.76
2	A'	668	644	310.05
3	A'	451	435	22.95

Atom	x (Å)	y (Å)
N1	0.000	0.731
S2	-0.811	-0.590
F3	1.442	0.480

	N1	S2	F3
N1		1.5502	1.4640
S2	1.5502		2.4947
F3	1.4640	2.4947

Number	Element	Mulliken
1	N	-0.119
2	S	0.267
3	F	-0.149

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

using model chemistry: B3LYP/6-31+G**

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
	-1.638	-1.378	0.000	2.141
CHELPG
AIM
ESP

	x	y	z
x	5.344	1.458	0.000
y	1.458	4.394	0.000
z	0.000	0.000	2.408

<r²>	55.265
(<r²>)^1/2	7.434