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	hartrees
Energy at 0K	-552.621688
Energy at 298.15K	-552.622381
HF Energy	-552.621688
Nuclear repulsion energy	97.582547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1392	1392	17.76
2	A'	673	673	168.59
3	A'	365	365	14.14

Atom	x (Å)	y (Å)
S1	0.000	0.443
N2	1.418	0.095
F3	-1.103	-0.861

	S1	N2	F3
S1		1.4602	1.7074
N2	1.4602		2.6963
F3	1.7074	2.6963

Number	Element	Mulliken
1	S	0.617
2	N	-0.271
3	F	-0.346

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

using model chemistry: B3PW91/cc-pCVDZ

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
	-0.766	1.814	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	4.493	0.348	0.000
y	0.348	2.496	0.000
z	0.000	0.000	1.780

<r²>	49.435
(<r²>)^1/2	7.031