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	hartrees
Energy at 0K	-551.279959
Energy at 298.15K	-551.280894
HF Energy	-551.279959
Nuclear repulsion energy	95.083349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1256	1256	98.91
2	A'	997	997	243.34
3	A'	539	539	0.92

Atom	x (Å)	y (Å)
N1	0.000	0.711
S2	-0.753	-0.625
F3	1.339	0.558

	N1	S2	F3
N1		1.5338	1.3478
S2	1.5338		2.4032
F3	1.3478	2.4032

Number	Element	Mulliken
1	N	0.042
2	S	0.180
3	F	-0.222

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

using model chemistry: ROHF/cc-pCVDZ

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
	-1.019	-1.193	0.000	1.568
CHELPG
AIM
ESP

<r²>	52.157
(<r²>)^1/2	7.222