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	hartrees
Energy at 0K	-473.813277
Energy at 298.15K
HF Energy	-473.813277
Nuclear repulsion energy	50.007308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3800	101.49
2	A'	1188	1188	48.16
3	A'	881	881	69.30

Atom	x (Å)	y (Å)
S1	0.037	-0.598
O2	0.037	1.029
H3	-0.877	1.334

	S1	O2	H3
S1		1.6262	2.1371
O2	1.6262		0.9637
H3	2.1371	0.9637

Number	Element	Mulliken
1	S	0.036
2	O	-0.268
3	H	0.232

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

using model chemistry: HSEh1PBE/cc-pV(T+d)Z

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
	-1.537	0.762	0.000	1.715
CHELPG
AIM
ESP

	x	y	z
x	2.579	-0.220	0.000
y	-0.220	4.006	0.000
z	0.000	0.000	2.258

<r²>	27.997
(<r²>)^1/2	5.291