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	hartrees
Energy at 0K	-552.602027
Energy at 298.15K	-552.602887
HF Energy	-552.602027
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1127	1127	64.17
2	A'	880	880	231.67
3	A'	499	499	2.16

Atom	x (Å)	y (Å)
N1	0.000	0.721
S2	-0.771	-0.620
F3	1.370	0.541

	N1	S2	F3
N1		1.5468	1.3818
S2	1.5468		2.4351
F3	1.3818	2.4351

Number	Element	Mulliken
1	N	0.118
2	S	0.030
3	F	-0.148

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

using model chemistry: wB97X-D/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
	-0.675	-0.988	0.000	1.197
CHELPG
AIM
ESP

	x	y	z
x	4.470	1.296	0.000
y	1.296	4.020	0.000
z	0.000	0.000	2.447

<r²>	52.848
(<r²>)^1/2	7.270