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	hartrees
Energy at 0K	-474.509745
Energy at 298.15K	-474.511931
HF Energy	-474.509745
Nuclear repulsion energy	53.806461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3478	35.30
2	A	2512	2396	59.76
3	A	1212	1156	41.05
4	A	924	881	2.72
5	A	704	671	14.00
6	A	389	371	143.46

Atom	x (Å)	y (Å)	z (Å)
S1	-0.623	-0.092	-0.004
O2	1.166	0.059	-0.109
H3	-0.875	1.248	0.185
H4	1.521	-0.246	0.751

	S1	O2	H3	H4
S1		1.7988	1.3768	2.2789
O2	1.7988		2.3804	0.9791
H3	1.3768	2.3804		2.8803
H4	2.2789	0.9791	2.8803

Number	Element	Mulliken
1	S	0.211
2	O	-0.676
3	H	0.070
4	H	0.395

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

using model chemistry: B1B95/6-31G

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
	-0.422	0.576	2.018	2.141
CHELPG
AIM
ESP

	x	y	z
x	3.877	-0.334	0.110
y	-0.334	2.596	0.009
z	0.110	0.009	1.787

<r²>	34.424
(<r²>)^1/2	5.867