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	hartrees
Energy at 0K	-552.657968
Energy at 298.15K	-552.658770
HF Energy	-552.657968
Nuclear repulsion energy	92.114426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1076	1033	49.14
2	A'	794	763	243.84
3	A'	475	456	5.33

Atom	x (Å)	y (Å)
N1	0.000	0.734
S2	-0.791	-0.615
F3	1.407	0.523

	N1	S2	F3
N1		1.5640	1.4226
S2	1.5640		2.4753
F3	1.4226	2.4753

Number	Element	Mulliken
1	N	-0.010
2	S	0.213
3	F	-0.203

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

using model chemistry: B3LYP/6-31G*

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
	-0.855	-1.071	0.000	1.371
CHELPG
AIM
ESP

	x	y	z
x	4.220	1.471	0.000
y	1.471	3.664	0.000
z	0.000	0.000	1.900

<r²>	54.267
(<r²>)^1/2	7.367