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	hartrees
Energy at 0K	-473.764573
Energy at 298.15K
HF Energy	-473.764573
Nuclear repulsion energy	48.989976

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'	3620	3620	80.83	105.68	0.19	0.32
2	A'	1130	1130	40.56	10.40	0.35	0.52
3	A'	810	810	54.49	12.08	0.33	0.50

Atom	x (Å)	y (Å)
S1	0.037	-0.610
O2	0.037	1.052
H3	-0.895	1.344

	S1	O2	H3
S1		1.6624	2.1650
O2	1.6624		0.9768
H3	2.1650	0.9768

Number	Element	Mulliken
1	S	0.154
2	O	-0.480
3	H	0.326

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

using model chemistry: PBEPBEultrafine/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
	-1.434	0.823	0.000	1.654
CHELPG
AIM
ESP

	x	y	z
x	4.210	-0.165	0.000
y	-0.165	5.128	0.000
z	0.000	0.000	3.574

<r²>	28.958
(<r²>)^1/2	5.381