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	hartrees
Energy at 0K	-473.913560
Energy at 298.15K
HF Energy	-473.913560
Nuclear repulsion energy	49.492966

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'	3848	3665	115.62	72.76	0.22	0.37
2	A'	1179	1123	52.47	9.78	0.53	0.70
3	A'	865	824	77.30	17.36	0.32	0.48

Atom	x (Å)	y (Å)
S1	0.036	-0.605
O2	0.036	1.039
H3	-0.876	1.358

	S1	O2	H3
S1		1.6440	2.1645
O2	1.6440		0.9664
H3	2.1645	0.9664

Number	Element	Mulliken
1	S	0.121
2	O	-0.511
3	H	0.390

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

using model chemistry: wB97X-D/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
	-1.745	0.562	0.000	1.833
CHELPG
AIM
ESP

	x	y	z
x	2.584	-0.137	0.000
y	-0.137	4.091	0.000
z	0.000	0.000	2.081

<r²>	28.543
(<r²>)^1/2	5.343