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	hartrees
Energy at 0K	-474.383601
Energy at 298.15K	-474.385898
HF Energy	-474.383601
Nuclear repulsion energy	56.452339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3648	57.15
2	A	2512	2495	22.20
3	A	1172	1163	37.10
4	A	970	963	0.73
5	A	741	736	47.70
6	A	480	476	70.17

Atom	x (Å)	y (Å)	z (Å)
S1	-0.584	-0.091	0.009
O2	1.100	0.023	-0.119
H3	-0.884	1.242	0.007
H4	1.433	0.033	0.796

	S1	O2	H3	H4
S1		1.6935	1.3668	2.1691
O2	1.6935		2.3329	0.9733
H3	1.3668	2.3329		2.7306
H4	2.1691	0.9733	2.7306

Number	Element	Mulliken
1	S	0.021
2	O	-0.328
3	H	0.087
4	H	0.220

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

using model chemistry: PBEPBEultrafine/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
	0.106	0.794	1.427	1.636
CHELPG
AIM
ESP

	x	y	z
x	4.167	-0.225	0.108
y	-0.225	3.377	0.001
z	0.108	0.001	2.814

<r²>	32.100
(<r²>)^1/2	5.666