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	hartrees
Energy at 0K	-527.803855
Energy at 298.15K
HF Energy	-527.803855
Nuclear repulsion energy	86.720216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1631	1631	346.56
2	A'	767	767	26.01
3	A'	502	502	0.95

Atom	x (Å)	y (Å)
N1	0.000	0.644
S2	-0.523	-0.898
O3	1.045	1.233

	N1	S2	O3
N1		1.6276	1.1998
S2	1.6276		2.6452
O3	1.1998	2.6452

Number	Element	Mulliken
1	N	0.026
2	S	0.061
3	O	-0.087

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

using model chemistry: PBEPBEultrafine/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
	-0.178	-0.438	0.000	0.473
CHELPG
AIM
ESP

	x	y	z
x	3.490	2.161	0.000
y	2.161	5.622	0.000
z	0.000	0.000	1.864

<r²>	55.483
(<r²>)^1/2	7.449