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	hartrees
Energy at 0K	-474.029442
Energy at 298.15K
HF Energy	-474.029442
Nuclear repulsion energy	49.386296

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	3620	96.02	95.69	0.20	0.33
2	A'	1170	1132	49.13	7.25	0.36	0.53
3	A'	838	811	68.74	13.66	0.31	0.48

Atom	x (Å)	y (Å)
S1	0.037	-0.606
O2	0.037	1.042
H3	-0.878	1.355

	S1	O2	H3
S1		1.6483	2.1638
O2	1.6483		0.9668
H3	2.1638	0.9668

Number	Element	Mulliken
1	S	0.210
2	O	-0.417
3	H	0.207

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

using model chemistry: B3LYP/aug-cc-pVTZ

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
	-1.459	0.698	0.000	1.618
CHELPG
AIM
ESP

	x	y	z
x	3.946	-0.165	0.000
y	-0.165	4.898	0.000
z	0.000	0.000	3.366

<r²>	28.696
(<r²>)^1/2	5.357