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	hartrees
Energy at 0K	-26.754915
Energy at 298.15K	-26.757296
HF Energy	-26.754915
Nuclear repulsion energy	20.222601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4140	3718	93.44
2	A	2876	2582	39.66
3	A	1318	1183	64.72
4	A	1124	1009	11.00
5	A	867	779	68.40
6	A	502	451	123.43

Atom	x (Å)	y (Å)	z (Å)
S1	-0.576	-0.089	0.009
O2	1.078	0.026	-0.116
H3	-0.857	1.221	0.028
H4	1.451	0.003	0.760

	S1	O2	H3	H4
S1		1.6621	1.3399	2.1633
O2	1.6621		2.2785	0.9520
H3	1.3399	2.2785		2.7101
H4	2.1633	0.9520	2.7101

Number	Element	Mulliken
1	S	0.081
2	O	-0.631
3	H	0.111
4	H	0.438

All results from a given calculation for HOSH (hydrogen thioperoxide)

using model chemistry: HF/CEP-31G*

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
	-0.156	1.040	1.820	2.102
CHELPG
AIM
ESP

	x	y	z
x	3.347	-0.269	0.102
y	-0.269	2.383	-0.001
z	0.102	-0.001	1.753

<r²>	25.277
(<r²>)^1/2	5.028