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	hartrees
Energy at 0K	-474.010586
Energy at 298.15K
HF Energy	-474.010586
Nuclear repulsion energy	48.929228

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'	3740	3603	90.38	78.57	0.27	0.43
2	A'	1142	1100	42.57	10.14	0.67	0.80
3	A'	822	792	62.50	17.89	0.28	0.43

Atom	x (Å)	y (Å)
S1	0.037	-0.612
O2	0.037	1.054
H3	-0.882	1.361

	S1	O2	H3
S1		1.6656	2.1764
O2	1.6656		0.9685
H3	2.1764	0.9685

Number	Element	Mulliken
1	S	0.079
2	O	-0.385
3	H	0.306

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

using model chemistry: B3LYPultrafine/TZVP

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
	-1.755	0.476	0.000	1.818
CHELPG
AIM
ESP

	x	y	z
x	1.964	-0.230	0.000
y	-0.230	4.035	0.000
z	0.000	0.000	1.694

<r²>	28.936
(<r²>)^1/2	5.379