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	hartrees
Energy at 0K	-528.101182
Energy at 298.15K
HF Energy	-528.101182
Nuclear repulsion energy	87.766407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1685	1685	427.21
2	A'	804	804	32.79
3	A'	507	507	2.03

Atom	x (Å)	y (Å)
N1	0.000	0.625
S2	-0.511	-0.892
O3	1.021	1.236

	N1	S2	O3
N1		1.6007	1.1899
S2	1.6007		2.6218
O3	1.1899	2.6218

Number	Element	Mulliken
1	N	0.042
2	S	0.068
3	O	-0.110

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

using model chemistry: B3LYPultrafine/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
	-0.300	-0.527	0.000	0.606
CHELPG
AIM
ESP

	x	y	z
x	3.418	2.139	0.000
y	2.139	5.582	0.000
z	0.000	0.000	1.841

<r²>	54.626
(<r²>)^1/2	7.391