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	hartrees
Energy at 0K	-474.622000
Energy at 298.15K	-474.624269
HF Energy	-474.622000
Nuclear repulsion energy	55.938544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3625	50.05
2	A	2494	2486	26.24
3	A	1173	1169	37.45
4	A	962	959	0.49
5	A	702	700	43.14
6	A	468	467	69.57

Atom	x (Å)	y (Å)	z (Å)
S1	-0.592	-0.091	0.009
O2	1.113	0.023	-0.119
H3	-0.885	1.244	0.012
H4	1.449	0.025	0.796

	S1	O2	H3	H4
S1		1.7133	1.3664	2.1901
O2	1.7133		2.3450	0.9747
H3	1.3664	2.3450		2.7470
H4	2.1901	0.9747	2.7470

Number	Element	Mulliken
1	S	0.057
2	O	-0.354
3	H	0.079
4	H	0.219

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

using model chemistry: BLYP/cc-pVTZ

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
	-0.001	0.746	1.434	1.617
CHELPG
AIM
ESP

	x	y	z
x	4.242	-0.222	0.114
y	-0.222	3.385	0.002
z	0.114	0.002	2.811

<r²>	32.587
(<r²>)^1/2	5.708