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	hartrees
Energy at 0K	-552.498275
Energy at 298.15K	-552.498875
HF Energy	-552.310557
Nuclear repulsion energy	95.737840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1369	1369	25.05
2	A'	593	593	205.77
3	A'	325	325	14.86

Atom	x (Å)	y (Å)
S1	0.000	0.452
N2	1.436	0.133
F3	-1.117	-0.906

	S1	N2	F3
S1		1.4708	1.7580
N2	1.4708		2.7561
F3	1.7580	2.7561

Number	Element	Mulliken
1	S	0.962
2	N	-0.486
3	F	-0.476

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

using model chemistry: B2PLYP/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
	-0.422	2.109	0.000	2.151
CHELPG
AIM
ESP

	x	y	z
x	5.719	0.615	0.000
y	0.615	3.918	0.000
z	0.000	0.000	2.954

<r²>	51.621
(<r²>)^1/2	7.185