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	hartrees
Energy at 0K	-552.674216
Energy at 298.15K	-552.674954
HF Energy	-552.674216
Nuclear repulsion energy	91.543576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1100	1059	60.42
2	A'	668	643	310.10
3	A'	450	434	23.38

Atom	x (Å)	y (Å)
N1	0.000	0.731
S2	-0.811	-0.590
F3	1.443	0.480

	N1	S2	F3
N1		1.5501	1.4642
S2	1.5501		2.4950
F3	1.4642	2.4950

Number	Element	Mulliken
1	N	-0.119
2	S	0.268
3	F	-0.149

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

using model chemistry: B3LYPultrafine/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
	-1.640	-1.379	0.000	2.143
CHELPG
AIM
ESP

	x	y	z
x	5.347	1.459	0.000
y	1.459	4.393	0.000
z	0.000	0.000	2.409

<r²>	55.272
(<r²>)^1/2	7.435