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	hartrees
Energy at 0K	-528.109398
Energy at 298.15K
HF Energy	-528.109398
Nuclear repulsion energy	87.624025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1670	1670	408.31
2	A'	802	802	30.45
3	A'	506	506	1.84

Atom	x (Å)	y (Å)
N1	0.000	0.627
S2	-0.513	-0.892
O3	1.026	1.235

	N1	S2	O3
N1		1.6026	1.1929
S2	1.6026		2.6253
O3	1.1929	2.6253

Number	Element	Mulliken
1	N	0.041
2	S	0.074
3	O	-0.115

All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: TPSSh/cc-pV(D+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
	-0.235	-0.468	0.000	0.524
CHELPG
AIM
ESP

	x	y	z
x	3.442	2.149	0.000
y	2.149	5.597	0.000
z	0.000	0.000	1.846

<r²>	54.716
(<r²>)^1/2	7.397