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	hartrees
Energy at 0K	-474.318171
Energy at 298.15K	-474.320437
HF Energy	-474.318171
Nuclear repulsion energy	55.949081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3636	66.59
2	A	2540	2511	31.60
3	A	1147	1134	36.25
4	A	962	951	1.15
5	A	716	708	51.03
6	A	468	463	101.03

Atom	x (Å)	y (Å)	z (Å)
S1	-0.592	-0.091	0.006
O2	1.111	0.033	-0.118
H3	-0.875	1.245	0.060
H4	1.458	-0.045	0.793

	S1	O2	H3	H4
S1		1.7118	1.3675	2.1966
O2	1.7118		2.3340	0.9778
H3	1.3675	2.3340		2.7654
H4	2.1966	0.9778	2.7654

Number	Element	Mulliken
1	S	0.121
2	O	-0.568
3	H	0.079
4	H	0.367

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

using model chemistry: PBEPBEultrafine/6-31+G**

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
	-0.132	0.838	1.663	1.867
CHELPG
AIM
ESP

	x	y	z
x	4.181	-0.236	0.013
y	-0.236	3.207	0.007
z	0.013	0.007	3.198

<r²>	32.803
(<r²>)^1/2	5.727