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	hartrees
Energy at 0K	-474.555145
Energy at 298.15K	-474.557457
HF Energy	-474.555145
Nuclear repulsion energy	56.596546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3680	68.82
2	A	2618	2524	21.46
3	A	1175	1133	37.54
4	A	1011	975	2.30
5	A	766	739	52.03
6	A	478	461	99.74

Atom	x (Å)	y (Å)	z (Å)
S1	-0.585	-0.090	0.008
O2	1.098	0.026	-0.117
H3	-0.868	1.237	0.031
H4	1.445	-0.002	0.782

	S1	O2	H3	H4
S1		1.6913	1.3575	2.1740
O2	1.6913		2.3135	0.9639
H3	1.3575	2.3135		2.7295
H4	2.1740	0.9639	2.7295

Number	Element	Mulliken
1	S	0.055
2	O	-0.448
3	H	0.095
4	H	0.298

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

using model chemistry: B3PW91/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
	-0.180	0.903	1.701	1.934
CHELPG
AIM
ESP

	x	y	z
x	3.772	-0.237	0.063
y	-0.237	2.943	0.008
z	0.063	0.008	2.222

<r²>	32.071
(<r²>)^1/2	5.663