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	hartrees
Energy at 0K	-527.843880
Energy at 298.15K
HF Energy	-527.843880
Nuclear repulsion energy	96.183821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1215	1206	45.76
2	A'	1003	995	28.90
3	A'	338	335	16.60

Atom	x (Å)	y (Å)
S1	0.000	0.297
N2	1.439	-0.134
O3	-1.259	-0.477

	S1	N2	O3
S1		1.5020	1.4780
N2	1.5020		2.7198
O3	1.4780	2.7198

Number	Element	Mulliken
1	S	0.551
2	N	-0.238
3	O	-0.313

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

using model chemistry: PBEPBE/cc-pV(T+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
	-0.292	0.965	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	6.043	0.093	0.000
y	0.093	2.968	0.000
z	0.000	0.000	2.526

<r²>	45.454
(<r²>)^1/2	6.742