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	hartrees
Energy at 0K	-473.945377
Energy at 298.15K
HF Energy	-473.945377
Nuclear repulsion energy	48.978472

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'	3646	3498	65.37	101.87	0.28	0.44
2	A'	1204	1155	50.31	10.58	0.54	0.70
3	A'	836	802	43.41	17.47	0.32	0.49

Atom	x (Å)	y (Å)
S1	0.037	-0.610
O2	0.037	1.052
H3	-0.895	1.346

	S1	O2	H3
S1		1.6625	2.1674
O2	1.6625		0.9780
H3	2.1674	0.9780

Number	Element	Mulliken
1	S	0.139
2	O	-0.583
3	H	0.444

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

using model chemistry: TPSSh/6-31G*

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
	-1.716	0.750	0.000	1.872
CHELPG
AIM
ESP

	x	y	z
x	1.982	-0.285	0.000
y	-0.285	3.716	0.000
z	0.000	0.000	1.646

<r²>	28.632
(<r²>)^1/2	5.351