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	hartrees
Energy at 0K	-552.753971
Energy at 298.15K	-552.754797
HF Energy	-552.753971
Nuclear repulsion energy	93.459971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1137	1137	56.23
2	A'	786	786	274.52
3	A'	483	483	5.83

Atom	x (Å)	y (Å)
N1	0.000	0.720
S2	-0.782	-0.603
F3	1.391	0.513

	N1	S2	F3
N1		1.5371	1.4060
S2	1.5371		2.4431
F3	1.4060	2.4431

Number	Element	Mulliken
1	N	-0.010
2	S	0.149
3	F	-0.140

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

using model chemistry: B1B95/cc-pCVTZ

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
	-1.099	-1.215	0.000	1.638
CHELPG
AIM
ESP

	x	y	z
x	4.667	1.339	0.000
y	1.339	4.038	0.000
z	0.000	0.000	2.408

<r²>	53.186
(<r²>)^1/2	7.293