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	hartrees
Energy at 0K	-527.837408
Energy at 298.15K	-527.838094
HF Energy	-527.837408
Nuclear repulsion energy	95.510349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	1178	1131	108.94	10.71	0.55	0.71
2	A'	999	959	7.53	28.26	0.21	0.34
3	A'	312	300	43.38	5.45	0.74	0.85

Atom	x (Å)	y (Å)
S1	0.000	0.366
N2	1.392	-0.284
O3	-1.218	-0.483

	S1	N2	O3
S1		1.5365	1.4848
N2	1.5365		2.6182
O3	1.4848	2.6182

Number	Element	Mulliken
1	S	0.545
2	N	-0.174
3	O	-0.371

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

using model chemistry: HSEh1PBE/TZVP

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
	0.254	1.680	0.000	1.699
CHELPG
AIM
ESP

	x	y	z
x	5.910	-0.072	0.000
y	-0.072	2.943	0.000
z	0.000	0.000	2.106

<r²>	45.260
(<r²>)^1/2	6.728