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	hartrees
Energy at 0K	-552.765503
Energy at 298.15K	-552.766247
HF Energy	-552.765503
Nuclear repulsion energy	91.835639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1097	1059	56.97
2	A'	671	648	288.54
3	A'	449	434	17.28

Atom	x (Å)	y (Å)
N1	0.000	0.728
S2	-0.807	-0.593
F3	1.434	0.488

	N1	S2	F3
N1		1.5484	1.4539
S2	1.5484		2.4880
F3	1.4539	2.4880

Number	Element	Mulliken
1	N	-0.230
2	S	0.439
3	F	-0.208

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

using model chemistry: TPSSh/aug-cc-pVTZ

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
	-1.378	-1.223	0.000	1.843
CHELPG
AIM
ESP

	x	y	z
x	5.966	1.234	0.000
y	1.234	4.883	0.000
z	0.000	0.000	3.281

<r²>	54.832
(<r²>)^1/2	7.405