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	hartrees
Energy at 0K	-473.794064
Energy at 298.15K
HF Energy	-473.686641
Nuclear repulsion energy	48.973383

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'	3767	3595	98.43	76.04	0.27	0.42
2	A'	1144	1092	41.91	8.86	0.68	0.81
3	A'	828	791	61.79	20.69	0.28	0.43

Atom	x (Å)	y (Å)
S1	0.037	-0.611
O2	0.037	1.053
H3	-0.883	1.352

	S1	O2	H3
S1		1.6646	2.1677
O2	1.6646		0.9673
H3	2.1677	0.9673

Number	Element	Mulliken
1	S	0.082
2	O	-0.385
3	H	0.303

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

using model chemistry: B2PLYP/TZVP

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
	-1.755	0.414	0.000	1.803
CHELPG
AIM
ESP

	x	y	z
x	1.947	-0.228	-0.000
y	-0.228	4.031	0.000
z	-0.000	0.000	1.687

<r²>	28.925
(<r²>)^1/2	5.378