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	hartrees
Energy at 0K	-474.002048
Energy at 298.15K
HF Energy	-474.002048
Nuclear repulsion energy	48.780155

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'	3602	3582	77.74	92.72	0.23	0.38
2	A'	1130	1124	41.94	11.36	0.42	0.59
3	A'	775	771	54.17	13.85	0.28	0.44

Atom	x (Å)	y (Å)
S1	0.037	-0.613
O2	0.037	1.056
H3	-0.892	1.361

	S1	O2	H3
S1		1.6697	2.1814
O2	1.6697		0.9774
H3	2.1814	0.9774

Number	Element	Mulliken
1	S	0.005
2	O	-0.291
3	H	0.286

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

using model chemistry: BLYP/6-311+G(3df,2p)

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
	-1.461	0.767	0.000	1.650
CHELPG
AIM
ESP

	x	y	z
x	3.825	-0.158	0.000
y	-0.158	4.957	0.000
z	0.000	0.000	3.196

<r²>	29.211
(<r²>)^1/2	5.405