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	hartrees
Energy at 0K	-552.427643
Energy at 298.15K	-552.428445
HF Energy	-552.427643
Nuclear repulsion energy	92.430965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1111	1069	56.98
2	A'	749	721	298.83
3	A'	476	458	10.19

Atom	x (Å)	y (Å)
N1	0.000	0.731
S2	-0.789	-0.612
F3	1.403	0.519

	N1	S2	F3
N1		1.5577	1.4192
S2	1.5577		2.4668
F3	1.4192	2.4668

Number	Element	Mulliken
1	N	-0.135
2	S	0.444
3	F	-0.310

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

using model chemistry: HSEh1PBE/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
	-1.173	-1.193	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	5.638	1.242	0.000
y	1.242	4.854	0.000
z	0.000	0.000	3.151

<r²>	54.331
(<r²>)^1/2	7.371