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	hartrees
Energy at 0K	-552.615473
Energy at 298.15K	-552.616270
HF Energy	-552.615473
Nuclear repulsion energy	92.606114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1102	1061	52.28
2	A'	746	718	283.19
3	A'	479	461	9.17

Atom	x (Å)	y (Å)
N1	0.000	0.726
S2	-0.790	-0.609
F3	1.404	0.518

	N1	S2	F3
N1		1.5512	1.4189
S2	1.5512		2.4658
F3	1.4189	2.4658

Number	Element	Mulliken
1	N	-0.065
2	S	0.249
3	F	-0.183

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

using model chemistry: B3PW91/6-311G*

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
	-1.137	-1.238	0.000	1.681
CHELPG
AIM
ESP

	x	y	z
x	4.187	1.544	0.000
y	1.544	3.645	0.000
z	0.000	0.000	1.743

<r²>	54.119
(<r²>)^1/2	7.357