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	hartrees
Energy at 0K	-528.048191
Energy at 298.15K
HF Energy	-528.048191
Nuclear repulsion energy	97.192605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1254	1254	86.30
2	A'	1039	1039	17.25
3	A'	312	312	29.19

Atom	x (Å)	y (Å)
S1	0.000	0.331
N2	1.397	-0.230
O3	-1.222	-0.460

	S1	N2	O3
S1		1.5047	1.4557
N2	1.5047		2.6288
O3	1.4557	2.6288

Number	Element	Mulliken
1	S	0.585
2	N	-0.225
3	O	-0.360

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

using model chemistry: B3PW91/cc-pCVTZ

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
	-0.068	1.256	0.000	1.258
CHELPG
AIM
ESP

	x	y	z
x	5.627	-0.056	0.000
y	-0.056	2.987	0.000
z	0.000	0.000	2.503

<r²>	44.293
(<r²>)^1/2	6.655