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	hartrees
Energy at 0K	-473.965823
Energy at 298.15K
HF Energy	-473.965823
Nuclear repulsion energy	49.551159

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'	3747	3616	83.78	86.68	0.26	0.42
2	A'	1193	1151	46.52	8.29	0.47	0.64
3	A'	847	817	51.23	14.40	0.28	0.44

Atom	x (Å)	y (Å)
S1	0.037	-0.603
O2	0.037	1.039
H3	-0.883	1.340

	S1	O2	H3
S1		1.6425	2.1498
O2	1.6425		0.9678
H3	2.1498	0.9678

Number	Element	Mulliken
1	S	-0.020
2	O	-0.315
3	H	0.335

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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
	-1.504	0.836	0.000	1.720
CHELPG
AIM
ESP

	x	y	z
x	2.569	-0.254	0.000
y	-0.254	3.873	0.000
z	0.000	0.000	2.197

<r²>	28.200
(<r²>)^1/2	5.310