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	hartrees
Energy at 0K	-549.927574
Energy at 298.15K	-549.928377
HF Energy	-549.927574
Nuclear repulsion energy	90.970196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1095	1040	67.87
2	A'	839	797	138.86
3	A'	451	429	2.69

Atom	x (Å)	y (Å)
N1	0.000	0.742
S2	-0.819	-0.584
F3	1.455	0.461

	N1	S2	F3
N1		1.5583	1.4823
S2	1.5583		2.5029
F3	1.4823	2.5029

Number	Element	Mulliken
1	N	-0.061
2	S	0.237
3	F	-0.176

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

using model chemistry: mPW1PW91/3-21G*

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
	-1.134	-1.205	0.000	1.654
CHELPG
AIM
ESP

	x	y	z
x	4.088	1.418	0.000
y	1.418	3.094	0.000
z	0.000	0.000	1.567

<r²>	55.198
(<r²>)^1/2	7.430