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	hartrees
Energy at 0K	-552.373619
Energy at 298.15K	-552.374345
HF Energy	-552.373619
Nuclear repulsion energy	90.529434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1038	1038	49.93
2	A'	665	665	225.37
3	A'	435	435	15.87

Atom	x (Å)	y (Å)
N1	0.000	0.742
S2	-0.814	-0.610
F3	1.446	0.508

	N1	S2	F3
N1		1.5782	1.4652
S2	1.5782		2.5215
F3	1.4652	2.5215

Number	Element	Mulliken
1	N	-0.019
2	S	0.170
3	F	-0.151

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

using model chemistry: PBEPBE/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
	-1.058	-1.117	0.000	1.538
CHELPG
AIM
ESP

	x	y	z
x	4.402	1.544	0.000
y	1.544	3.551	0.000
z	0.000	0.000	1.778

<r²>	55.672
(<r²>)^1/2	7.461