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	hartrees
Energy at 0K	-474.383677
Energy at 298.15K	-474.385972
HF Energy	-474.383677
Nuclear repulsion energy	56.652766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3663	66.52
2	A	2538	2517	13.42
3	A	1165	1155	37.95
4	A	976	968	0.89
5	A	739	733	57.20
6	A	480	476	72.87

Atom	x (Å)	y (Å)	z (Å)
S1	-0.583	-0.091	0.009
O2	1.095	0.023	-0.119
H3	-0.876	1.240	0.013
H4	1.442	0.025	0.789

	S1	O2	H3	H4
S1		1.6862	1.3624	2.1732
O2	1.6862		2.3198	0.9725
H3	1.3624	2.3198		2.7303
H4	2.1732	0.9725	2.7303

Number	Element	Mulliken
1	S	-0.046
2	O	-0.347
3	H	0.132
4	H	0.262

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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
	0.164	0.753	1.382	1.583
CHELPG
AIM
ESP

	x	y	z
x	4.781	-0.160	0.057
y	-0.160	3.886	0.004
z	0.057	0.004	3.894

<r²>	32.187
(<r²>)^1/2	5.673