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	hartrees
Energy at 0K	-552.467880
Energy at 298.15K	-552.468477
HF Energy	-552.467880
Nuclear repulsion energy	95.894969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1336	1320	22.60
2	A'	583	577	170.33
3	A'	331	327	13.52

Atom	x (Å)	y (Å)
S1	0.000	0.451
N2	1.436	0.121
F3	-1.117	-0.897

	S1	N2	F3
S1		1.4731	1.7506
N2	1.4731		2.7479
F3	1.7506	2.7479

Number	Element	Mulliken
1	S	0.525
2	N	-0.218
3	F	-0.307

All results from a given calculation for FSN (Thiazyl fluoride)

using model chemistry: PBEPBEultrafine/TZVP

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
	-0.555	1.975	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	5.414	0.490	0.000
y	0.490	3.052	0.000
z	0.000	0.000	1.967

<r²>	51.243
(<r²>)^1/2	7.158