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	hartrees
Energy at 0K	-472.256102
Energy at 298.15K	-472.258457
HF Energy	-472.256102
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3368	21.64
2	A	2624	2487	47.72
3	A	1266	1200	46.45
4	A	1017	964	5.16
5	A	769	729	32.51
6	A	529	502	109.35

Atom	x (Å)	y (Å)	z (Å)
S1	-0.582	-0.091	0.010
O2	1.095	0.026	-0.121
H3	-0.922	1.217	0.010
H4	1.474	0.035	0.793

	S1	O2	H3	H4
S1		1.6857	1.3517	2.2036
O2	1.6857		2.3462	0.9898
H3	1.3517	2.3462		2.7846
H4	2.2036	0.9898	2.7846

Number	Element	Mulliken
1	S	0.100
2	O	-0.585
3	H	0.103
4	H	0.382

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

using model chemistry: wB97X-D/3-21G*

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
	0.049	0.953	1.825	2.059
CHELPG
AIM
ESP

	x	y	z
x	3.229	-0.380	0.229
y	-0.380	2.394	-0.005
z	0.229	-0.005	1.787

<r²>	31.931
(<r²>)^1/2	5.651