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	hartrees
Energy at 0K	-474.656143
Energy at 298.15K	-474.658479
HF Energy	-474.656143
Nuclear repulsion energy	57.355385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3845	3685	81.36
2	A	2649	2539	10.53
3	A	1202	1152	44.05
4	A	1023	980	2.39
5	A	798	765	62.48
6	A	486	466	76.09

Atom	x (Å)	y (Å)	z (Å)
S1	-0.576	-0.090	0.010
O2	1.080	0.022	-0.117
H3	-0.861	1.227	0.011
H4	1.439	0.027	0.773

	S1	O2	H3	H4
S1		1.6646	1.3476	2.1577
O2	1.6646		2.2885	0.9598
H3	1.3476	2.2885		2.7038
H4	2.1577	0.9598	2.7038

Number	Element	Mulliken
1	S	0.029
2	O	-0.444
3	H	0.197
4	H	0.219

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

using model chemistry: B1B95/aug-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
	0.110	0.769	1.391	1.593
CHELPG
AIM
ESP

	x	y	z
x	4.739	-0.155	0.074
y	-0.155	3.925	0.007
z	0.074	0.007	3.947

<r²>	31.563
(<r²>)^1/2	5.618