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	hartrees
Energy at 0K	-551.352634
Energy at 298.15K	-551.353574
HF Energy	-551.352634
Nuclear repulsion energy	95.691184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1274	1163	111.84
2	A'	1024	935	234.81
3	A'	541	494	0.75

Atom	x (Å)	y (Å)
N1	0.000	0.701
S2	-0.751	-0.618
F3	1.336	0.553

	N1	S2	F3
N1		1.5182	1.3439
S2	1.5182		2.3929
F3	1.3439	2.3929

Number	Element	Mulliken
1	N	0.017
2	S	0.152
3	F	-0.169

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

using model chemistry: HF/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
	-0.944	-1.192	0.000	1.521
CHELPG
AIM
ESP

	x	y	z
x	4.269	1.354	0.000
y	1.354	4.120	0.000
z	0.000	0.000	2.386

<r²>	51.743
(<r²>)^1/2	7.193