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	hartrees
Energy at 0K	-525.267487
Energy at 298.15K	-525.268252
HF Energy	-525.267487
Nuclear repulsion energy	84.449102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	454	436	0.89
2	A'	1431	1375	287.82
3	A'	722	694	19.89

Atom	x (Å)	y (Å)
N1	0.000	0.667
S2	-0.535	-0.924
O3	1.069	1.265

	N1	S2	O3
N1		1.6786	1.2253
S2	1.6786		2.7141
O3	1.2253	2.7141

Number	Element	Mulliken
1	N	-0.039
2	S	0.242
3	O	-0.203

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

using model chemistry: B3PW91/3-21G

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
	0.018	-0.214	0.000	0.215
CHELPG
AIM
ESP

	x	y	z
x	3.041	2.255	0.000
y	2.255	5.327	0.000
z	0.000	0.000	1.394

<r²>	58.133
(<r²>)^1/2	7.625