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	hartrees
Energy at 0K	-546.120275
Energy at 298.15K	-546.121104
HF Energy	-546.120275
Nuclear repulsion energy	90.364989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1218	1070	98.71
2	A'	1088	956	5.36
3	A'	487	428	0.90

Atom	x (Å)	y (Å)
N1	0.000	0.765
S2	-0.788	-0.658
F3	1.400	0.575

	N1	S2	F3
N1		1.6270	1.4129
S2	1.6270		2.5115
F3	1.4129	2.5115

Number	Element	Mulliken
1	N	-0.154
2	S	0.170
3	F	-0.016

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

using model chemistry: mPW1PW91/STO-3G

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
	0.109	-0.879	0.000	0.886
CHELPG
AIM
ESP

	x	y	z
x	2.233	1.276	0.000
y	1.276	1.825	0.000
z	0.000	0.000	0.708

<r²>	53.951
(<r²>)^1/2	7.345