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	hartrees
Energy at 0K	-473.995365
Energy at 298.15K
HF Energy	-473.995365
Nuclear repulsion energy	49.094740

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'	3713	3588	68.35	87.40	0.30	0.46
2	A'	1213	1172	52.27	8.83	0.66	0.79
3	A'	817	789	50.43	17.20	0.33	0.49

Atom	x (Å)	y (Å)
S1	0.036	-0.610
O2	0.036	1.048
H3	-0.874	1.378

	S1	O2	H3
S1		1.6581	2.1864
O2	1.6581		0.9682
H3	2.1864	0.9682

Number	Element	Mulliken
1	S	0.150
2	O	-0.584
3	H	0.434

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

using model chemistry: B3LYPultrafine/6-311G*

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
	-1.875	0.625	0.000	1.977
CHELPG
AIM
ESP

	x	y	z
x	1.853	-0.304	0.000
y	-0.304	3.819	0.000
z	0.000	0.000	1.561

<r²>	28.926
(<r²>)^1/2	5.378