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	hartrees
Energy at 0K	-473.956296
Energy at 298.15K
HF Energy	-473.956296
Nuclear repulsion energy	50.110426

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'	3832	3832	120.92	78.32	0.25	0.40
2	A'	1184	1184	51.86	5.82	0.60	0.75
3	A'	905	905	86.59	13.52	0.24	0.38

Atom	x (Å)	y (Å)
S1	0.036	-0.597
O2	0.036	1.025
H3	-0.872	1.346

	S1	O2	H3
S1		1.6216	2.1444
O2	1.6216		0.9637
H3	2.1444	0.9637

Number	Element	Mulliken
1	S	0.039
2	O	-0.281
3	H	0.242

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

using model chemistry: M06-2X/Def2TZVPP

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
	-1.576	0.634	0.000	1.698
CHELPG
AIM
ESP

	x	y	z
x	2.511	-0.207	0.000
y	-0.207	4.061	0.000
z	0.000	0.000	2.241

<r²>	28.023
(<r²>)^1/2	5.294