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	hartrees
Energy at 0K	-474.623463
Energy at 298.15K	-474.625780
HF Energy	-474.623463
Nuclear repulsion energy	56.395513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3761	60.76
2	A	2608	2608	28.54
3	A	1195	1195	33.01
4	A	997	997	2.83
5	A	727	727	40.53
6	A	505	505	96.72

Atom	x (Å)	y (Å)	z (Å)
S1	-0.587	-0.091	0.007
O2	1.104	0.028	-0.117
H3	-0.883	1.232	0.034
H4	1.438	-0.007	0.790

	S1	O2	H3	H4
S1		1.6991	1.3560	2.1717
O2	1.6991		2.3284	0.9673
H3	1.3560	2.3284		2.7372
H4	2.1717	0.9673	2.7372

Number	Element	Mulliken
1	S	0.135
2	O	-0.498
3	H	0.074
4	H	0.290

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

using model chemistry: TPSSh/6-311G**

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
	-0.109	0.870	1.687	1.901
CHELPG
AIM
ESP

	x	y	z
x	3.647	-0.270	0.132
y	-0.270	2.846	0.014
z	0.132	0.014	2.187

<r²>	32.267
(<r²>)^1/2	5.680