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	hartrees
Energy at 0K	-528.028366
Energy at 298.15K
HF Energy	-528.028366
Nuclear repulsion energy	95.301525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1181	1181	80.73
2	A'	999	999	9.66
3	A'	311	311	34.91

Atom	x (Å)	y (Å)
S1	0.000	0.357
N2	1.405	-0.263
O3	-1.229	-0.484

	S1	N2	O3
S1		1.5353	1.4892
N2	1.5353		2.6428
O3	1.4892	2.6428

Number	Element	Mulliken
1	S	0.639
2	N	-0.243
3	O	-0.396

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

using model chemistry: mPW1PW91/cc-pCVDZ

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
	0.171	1.526	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	5.218	-0.044	0.000
y	-0.044	2.493	0.000
z	0.000	0.000	1.917

<r²>	45.135
(<r²>)^1/2	6.718