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	hartrees
Energy at 0K	-473.952907
Energy at 298.15K
HF Energy	-473.952907
Nuclear repulsion energy	49.055483

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'	3742	3596	74.33	97.21	0.27	0.43
2	A'	1184	1137	51.91	9.70	0.54	0.70
3	A'	836	803	48.62	17.21	0.33	0.49

Atom	x (Å)	y (Å)
S1	0.037	-0.610
O2	0.037	1.051
H3	-0.888	1.347

	S1	O2	H3
S1		1.6607	2.1647
O2	1.6607		0.9717
H3	2.1647	0.9717

Number	Element	Mulliken
1	S	0.149
2	O	-0.502
3	H	0.354

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

using model chemistry: B3LYP/6-31G**

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
	-1.686	0.674	0.000	1.816
CHELPG
AIM
ESP

	x	y	z
x	1.987	-0.288	0.000
y	-0.288	3.674	0.000
z	0.000	0.000	1.651

<r²>	28.597
(<r²>)^1/2	5.348