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	hartrees
Energy at 0K	-473.991042
Energy at 298.15K
HF Energy	-473.991042
Nuclear repulsion energy	50.047489

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'	3844	3844	107.05	83.88	0.18	0.31
2	A'	1191	1191	53.29	5.54	0.35	0.51
3	A'	881	881	78.96	12.37	0.35	0.52

Atom	x (Å)	y (Å)
S1	0.036	-0.598
O2	0.036	1.027
H3	-0.872	1.340

	S1	O2	H3
S1		1.6250	2.1402
O2	1.6250		0.9606
H3	2.1402	0.9606

Number	Element	Mulliken
1	S	0.335
2	O	-0.661
3	H	0.325

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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
	-1.466	0.794	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	3.923	-0.148	0.000
y	-0.148	4.717	0.000
z	0.000	0.000	3.369

<r²>	28.089
(<r²>)^1/2	5.300