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	hartrees
Energy at 0K	-474.624593
Energy at 298.15K	-474.626886
HF Energy	-474.624593
Nuclear repulsion energy	56.684203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3709	3709	59.08
2	A	2545	2545	20.87
3	A	1187	1187	38.46
4	A	987	987	0.83
5	A	733	733	52.07
6	A	475	475	70.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.583	-0.090	0.010
O2	1.096	0.021	-0.118
H3	-0.878	1.234	0.002
H4	1.439	0.040	0.786

	S1	O2	H3	H4
S1		1.6873	1.3569	2.1694
O2	1.6873		2.3203	0.9669
H3	1.3569	2.3203		2.7220
H4	2.1694	0.9669	2.7220

Number	Element	Mulliken
1	S	0.117
2	O	-0.416
3	H	0.044
4	H	0.256

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

using model chemistry: B97D3/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
	0.120	0.776	1.381	1.589
CHELPG
AIM
ESP

	x	y	z
x	4.493	-0.177	0.086
y	-0.177	3.648	0.004
z	0.086	0.004	3.334

<r²>	31.966
(<r²>)^1/2	5.654