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	hartrees
Energy at 0K	-471.678370
Energy at 298.15K
HF Energy	-471.678370
Nuclear repulsion energy	48.459329

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'	3356	3241	19.92	152.33	0.31	0.47
2	A'	1199	1158	51.17	17.22	0.56	0.72
3	A'	818	790	22.62	15.63	0.33	0.50

Atom	x (Å)	y (Å)
S1	0.038	-0.616
O2	0.038	1.059
H3	-0.912	1.388

	S1	O2	H3
S1		1.6753	2.2178
O2	1.6753		1.0055
H3	2.2178	1.0055

Number	Element	Mulliken
1	S	0.105
2	O	-0.493
3	H	0.389

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

using model chemistry: TPSSh/3-21G*

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
	-1.873	0.871	0.000	2.066
CHELPG
AIM
ESP

	x	y	z
x	1.732	-0.420	0.000
y	-0.420	3.621	0.000
z	0.000	0.000	1.357

<r²>	28.979
(<r²>)^1/2	5.383