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	hartrees
Energy at 0K	-473.974328
Energy at 298.15K
HF Energy	-473.974328
Nuclear repulsion energy	48.702006

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'	3659	3558	82.61	86.48	0.28	0.44
2	A'	1145	1114	41.63	7.94	0.57	0.73
3	A'	826	804	40.63	16.81	0.30	0.46

Atom	x (Å)	y (Å)
S1	0.038	-0.614
O2	0.038	1.061
H3	-0.901	1.335

	S1	O2	H3
S1		1.6742	2.1628
O2	1.6742		0.9778
H3	2.1628	0.9778

Number	Element	Mulliken
1	S	0.070
2	O	-0.274
3	H	0.205

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

using model chemistry: TPSSh/cc-pVDZ

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
	-1.622	0.637	0.000	1.743
CHELPG
AIM
ESP

	x	y	z
x	1.875	-0.293	0.000
y	-0.293	3.756	0.000
z	0.000	0.000	1.588

<r²>	28.754
(<r²>)^1/2	5.362