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	hartrees
Energy at 0K	-473.957241
Energy at 298.15K
HF Energy	-473.957241
Nuclear repulsion energy	48.979963

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'	3714	3575	90.23	83.73	0.24	0.38
2	A'	1153	1110	42.86	12.83	0.51	0.68
3	A'	826	795	61.19	18.67	0.31	0.47

Atom	x (Å)	y (Å)
S1	0.037	-0.611
O2	0.037	1.051
H3	-0.886	1.362

	S1	O2	H3
S1		1.6623	2.1782
O2	1.6623		0.9741
H3	2.1782	0.9741

Number	Element	Mulliken
1	S	0.097
2	O	-0.481
3	H	0.384

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

using model chemistry: TPSSh/6-31+G**

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
	-1.729	0.625	0.000	1.838
CHELPG
AIM
ESP

	x	y	z
x	2.626	-0.152	0.000
y	-0.152	4.295	0.000
z	0.000	0.000	2.092

<r²>	28.928
(<r²>)^1/2	5.378