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	hartrees
Energy at 0K	-473.814391
Energy at 298.15K
HF Energy	-473.814391
Nuclear repulsion energy	49.773058

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'	3795	3795	102.91	95.17	0.19	0.31
2	A'	1180	1180	48.90	7.03	0.35	0.52
3	A'	873	873	73.59	11.61	0.36	0.53

Atom	x (Å)	y (Å)
S1	0.037	-0.601
O2	0.037	1.034
H3	-0.877	1.341

	S1	O2	H3
S1		1.6347	2.1462
O2	1.6347		0.9639
H3	2.1462	0.9639

Number	Element	Mulliken
1	S	0.151
2	O	-0.481
3	H	0.330

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

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
	-1.459	0.753	0.000	1.642
CHELPG
AIM
ESP

	x	y	z
x	3.945	-0.157	0.000
y	-0.157	4.801	0.000
z	0.000	0.000	3.384

<r²>	28.330
(<r²>)^1/2	5.323