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	hartrees
Energy at 0K	-474.023674
Energy at 298.15K
HF Energy	-474.023674
Nuclear repulsion energy	49.572103

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'	3763	3763	98.73	86.20	0.22	0.37
2	A'	1171	1171	49.38	8.52	0.42	0.59
3	A'	839	839	71.70	13.43	0.29	0.45

Atom	x (Å)	y (Å)
S1	0.037	-0.604
O2	0.037	1.038
H3	-0.876	1.354

	S1	O2	H3
S1		1.6413	2.1599
O2	1.6413		0.9661
H3	2.1599	0.9661

Number	Element	Mulliken
1	S	0.025
2	O	-0.302
3	H	0.277

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

using model chemistry: B3LYPultrafine/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
	-1.481	0.731	0.000	1.651
CHELPG
AIM
ESP

	x	y	z
x	3.644	-0.152	0.000
y	-0.152	4.687	0.000
z	0.000	0.000	3.084

<r²>	28.570
(<r²>)^1/2	5.345