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	hartrees
Energy at 0K	-528.031395
Energy at 298.15K	-528.032088
HF Energy	-528.031395
Nuclear repulsion energy	96.446069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1219	1172	88.76
2	A'	1025	986	13.14
3	A'	310	298	31.75

Atom	x (Å)	y (Å)
S1	0.000	0.345
N2	1.396	-0.252
O3	-1.222	-0.469

	S1	N2	O3
S1		1.5187	1.4680
N2	1.5187		2.6270
O3	1.4680	2.6270

Number	Element	Mulliken
1	S	0.597
2	N	-0.224
3	O	-0.373

All results from a given calculation for NSO (sulfinyl amidogen)

using model chemistry: B3PW91/cc-pVTZ

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
	0.031	1.387	0.000	1.387
CHELPG
AIM
ESP

	x	y	z
x	5.658	-0.049	0.000
y	-0.049	3.008	0.000
z	0.000	0.000	2.469

<r²>	44.628
(<r²>)^1/2	6.680