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	hartrees
Energy at 0K	-474.330107
Energy at 298.15K	-474.332385
HF Energy	-474.330107
Nuclear repulsion energy	55.733378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3596	48.90
2	A	2502	2488	33.43
3	A	1151	1145	32.88
4	A	948	942	0.39
5	A	727	723	35.19
6	A	475	472	71.43

Atom	x (Å)	y (Å)	z (Å)
S1	-0.592	-0.092	0.007
O2	1.118	0.027	-0.119
H3	-0.895	1.255	0.023
H4	1.425	0.009	0.812

	S1	O2	H3	H4
S1		1.7189	1.3804	2.1741
O2	1.7189		2.3623	0.9811
H3	1.3804	2.3623		2.7490
H4	2.1741	0.9811	2.7490

Number	Element	Mulliken
1	S	0.060
2	O	-0.324
3	H	0.083
4	H	0.181

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

using model chemistry: PBEPBE/cc-pVDZ

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
	-0.058	0.812	1.525	1.729
CHELPG
AIM
ESP

	x	y	z
x	3.650	-0.325	0.141
y	-0.325	2.882	-0.002
z	0.141	-0.002	2.019

<r²>	32.443
(<r²>)^1/2	5.696