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	hartrees
Energy at 0K	-473.947582
Energy at 298.15K
HF Energy	-473.947582
Nuclear repulsion energy	49.009645

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'	3678	3524	70.35	99.30	0.28	0.44
2	A'	1206	1155	52.81	9.97	0.55	0.71
3	A'	836	801	47.02	17.34	0.33	0.49

Atom	x (Å)	y (Å)
S1	0.037	-0.610
O2	0.037	1.052
H3	-0.891	1.350

	S1	O2	H3
S1		1.6616	2.1688
O2	1.6616		0.9751
H3	2.1688	0.9751

Number	Element	Mulliken
1	S	0.147
2	O	-0.585
3	H	0.438

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

using model chemistry: B3LYPultrafine/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
	-1.708	0.672	0.000	1.836
CHELPG
AIM
ESP

	x	y	z
x	1.981	-0.285	0.000
y	-0.285	3.669	0.000
z	0.000	0.000	1.641

<r²>	28.633
(<r²>)^1/2	5.351