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	hartrees
Energy at 0K	-473.961269
Energy at 298.15K
HF Energy	-473.961269
Nuclear repulsion energy	48.980356

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'	3751	3611	102.51	79.20	0.23	0.37
2	A'	1152	1109	45.83	11.68	0.51	0.68
3	A'	824	793	67.49	18.70	0.31	0.48

Atom	x (Å)	y (Å)
S1	0.037	-0.611
O2	0.037	1.051
H3	-0.882	1.369

	S1	O2	H3
S1		1.6625	2.1824
O2	1.6625		0.9715
H3	2.1824	0.9715

Number	Element	Mulliken
1	S	0.130
2	O	-0.510
3	H	0.380

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

using model chemistry: B3LYPultrafine/6-31+G**

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
	-1.729	0.534	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	2.698	-0.140	0.000
y	-0.140	4.291	0.000
z	0.000	0.000	2.131

<r²>	29.023
(<r²>)^1/2	5.387