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	hartrees
Energy at 0K	-552.663340
Energy at 298.15K	-552.664190
HF Energy	-552.663340
Nuclear repulsion energy	93.735107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1126	1079	60.21
2	A'	861	825	230.77
3	A'	493	472	2.56

Atom	x (Å)	y (Å)
N1	0.000	0.722
S2	-0.771	-0.618
F3	1.371	0.537

	N1	S2	F3
N1		1.5463	1.3834
S2	1.5463		2.4340
F3	1.3834	2.4340

Number	Element	Mulliken
1	N	0.112
2	S	0.036
3	F	-0.148

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

using model chemistry: B1B95/6-31G(2df,p)

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
	-0.694	-0.981	0.000	1.202
CHELPG
AIM
ESP

	x	y	z
x	4.453	1.277	0.000
y	1.277	3.980	0.000
z	0.000	0.000	2.435

<r²>	52.795
(<r²>)^1/2	7.266