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	hartrees
Energy at 0K	-473.730372
Energy at 298.15K
HF Energy	-473.730372
Nuclear repulsion energy	48.662413

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'	3574	3537	55.60	86.45	0.30	0.46
2	A'	1176	1164	43.11	10.84	0.63	0.78
3	A'	782	774	36.09	16.16	0.32	0.48

Atom	x (Å)	y (Å)
S1	0.037	-0.615
O2	0.037	1.059
H3	-0.890	1.372

	S1	O2	H3
S1		1.6735	2.1926
O2	1.6735		0.9786
H3	2.1926	0.9786

Number	Element	Mulliken
1	S	0.114
2	O	-0.544
3	H	0.429

All results from a given calculation for SOH (Sulfur Hydroxide)

using model chemistry: PBEPBE/6-311G*

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
	-1.871	0.796	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	1.897	-0.306	0.000
y	-0.306	3.930	0.000
z	0.000	0.000	1.576

<r²>	29.219
(<r²>)^1/2	5.406