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	hartrees
Energy at 0K	-552.480481
Energy at 298.15K	-552.481291
HF Energy	-552.480481
Nuclear repulsion energy	93.044087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1125	1082	59.68
2	A'	759	730	293.65
3	A'	480	462	8.78

Atom	x (Å)	y (Å)
N1	0.000	0.722
S2	-0.786	-0.606
F3	1.398	0.516

	N1	S2	F3
N1		1.5431	1.4128
S2	1.5431		2.4551
F3	1.4128	2.4551

Number	Element	Mulliken
1	N	-0.223
2	S	0.416
3	F	-0.194

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

using model chemistry: HSEh1PBE/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
	-1.169	-1.210	0.000	1.683
CHELPG
AIM
ESP

	x	y	z
x	5.699	1.187	0.000
y	1.187	4.904	0.000
z	0.000	0.000	3.285

<r²>	53.814
(<r²>)^1/2	7.336