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	hartrees
Energy at 0K	-528.161387
Energy at 298.15K
HF Energy	-528.161387
Nuclear repulsion energy	88.265742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1652	1652	479.82
2	A'	811	811	32.67
3	A'	507	507	2.19

Atom	x (Å)	y (Å)
N1	0.000	0.616
S2	-0.504	-0.889
O3	1.008	1.240

	N1	S2	O3
N1		1.5874	1.1856
S2	1.5874		2.6117
O3	1.1856	2.6117

Number	Element	Mulliken
1	N	0.087
2	S	0.048
3	O	-0.135

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

using model chemistry: B3LYP/cc-pCVTZ

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
	-0.361	-0.623	0.000	0.720
CHELPG
AIM
ESP

	x	y	z
x	4.134	2.078	0.000
y	2.078	6.274	0.000
z	0.000	0.000	2.574

<r²>	54.419
(<r²>)^1/2	7.377