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	hartrees
Energy at 0K	-473.974699
Energy at 298.15K
HF Energy	-473.974699
Nuclear repulsion energy	50.080891

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'	3855	3855	109.26	73.23	0.22	0.36
2	A'	1192	1192	53.87	6.33	0.43	0.60
3	A'	883	883	81.06	12.67	0.30	0.46

Atom	x (Å)	y (Å)
S1	0.036	-0.597
O2	0.036	1.026
H3	-0.872	1.342

	S1	O2	H3
S1		1.6234	2.1415
O2	1.6234		0.9614
H3	2.1415	0.9614

Number	Element	Mulliken
1	S	0.006
2	O	-0.270
3	H	0.264

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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
	-1.491	0.783	0.000	1.684
CHELPG
AIM
ESP

	x	y	z
x	3.574	-0.142	0.000
y	-0.142	4.536	0.000
z	0.000	0.000	3.054

<r²>	28.093
(<r²>)^1/2	5.300