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	hartrees
Energy at 0K	-552.439496
Energy at 298.15K	-552.440198
HF Energy	-552.439496
Nuclear repulsion energy	91.046897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1072	1072	56.81
2	A'	631	631	246.67
3	A'	429	429	24.13

Atom	x (Å)	y (Å)
N1	0.000	0.731
S2	-0.820	-0.586
F3	1.458	0.473

	N1	S2	F3
N1		1.5512	1.4808
S2	1.5512		2.5127
F3	1.4808	2.5127

Number	Element	Mulliken
1	N	-0.036
2	S	0.189
3	F	-0.153

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

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

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
	-1.367	-1.266	0.000	1.863
CHELPG
AIM
ESP

	x	y	z
x	5.148	1.445	0.000
y	1.445	4.053	0.000
z	0.000	0.000	2.401

<r²>	55.405
(<r²>)^1/2	7.443