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	hartrees
Energy at 0K	-471.599869
Energy at 298.15K
HF Energy	-471.599869
Nuclear repulsion energy	48.849927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3281	29.38
2	A'	1206	1157	55.80
3	A'	844	810	28.35

Atom	x (Å)	y (Å)
S1	0.038	-0.612
O2	0.038	1.049
H3	-0.902	1.390

	S1	O2	H3
S1		1.6608	2.2106
O2	1.6608		0.9992
H3	2.2106	0.9992

Number	Element	Mulliken
1	S	0.113
2	O	-0.510
3	H	0.397

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

using model chemistry: B3PW91/3-21G*

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
	-1.901	0.852	0.000	2.084
CHELPG
AIM
ESP

	x	y	z
x	1.709	-0.401	0.000
y	-0.401	3.525	0.000
z	0.000	0.000	1.359

<r²>	28.676
(<r²>)^1/2	5.355