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	hartrees
Energy at 0K	-527.827492
Energy at 298.15K	-527.828326
HF Energy	-527.827492
Nuclear repulsion energy	87.132653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	1614	1598	386.41	13.09	0.38	0.55
2	A'	770	762	28.66	16.21	0.25	0.41
3	A'	511	505	1.20	3.79	0.72	0.83

Atom	x (Å)	y (Å)
N1	0.000	0.637
S2	-0.521	-0.893
O3	1.042	1.228

	N1	S2	O3
N1		1.6157	1.1980
S2	1.6157		2.6343
O3	1.1980	2.6343

Number	Element	Mulliken
1	N	-0.030
2	S	0.144
3	O	-0.114

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

using model chemistry: PBEPBEultrafine/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
	-0.180	-0.512	0.000	0.543
CHELPG
AIM
ESP

	x	y	z
x	3.589	2.262	0.000
y	2.262	5.886	0.000
z	0.000	0.000	1.848

<r²>	55.413
(<r²>)^1/2	7.444