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	hartrees
Energy at 0K	-551.366783
Energy at 298.15K	-551.367719
HF Energy	-551.366783
Nuclear repulsion energy	95.745731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1271	1155	111.96
2	A'	1020	927	236.16
3	A'	541	491	0.88

Atom	x (Å)	y (Å)
N1	0.000	0.701
S2	-0.751	-0.618
F3	1.335	0.553

	N1	S2	F3
N1		1.5176	1.3429
S2	1.5176		2.3913
F3	1.3429	2.3913

Number	Element	Mulliken
1	N	-0.020
2	S	0.196
3	F	-0.177

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

using model chemistry: HF/cc-pVQZ

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
	-0.936	-1.182	0.000	1.508
CHELPG
AIM
ESP

	x	y	z
x	4.619	1.287	0.000
y	1.287	4.420	0.000
z	0.000	0.000	2.741

<r²>	51.750
(<r²>)^1/2	7.194