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	hartrees
Energy at 0K	-474.536438
Energy at 298.15K	-474.538741
HF Energy	-474.536438
Nuclear repulsion energy	56.155228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3699	40.15
2	A	2552	2552	56.24
3	A	1201	1201	39.96
4	A	974	974	2.54
5	A	723	723	41.64
6	A	504	504	86.41

Atom	x (Å)	y (Å)	z (Å)
S1	-0.588	-0.091	0.007
O2	1.109	0.030	-0.118
H3	-0.901	1.234	0.036
H4	1.435	-0.008	0.798

	S1	O2	H3	H4
S1		1.7062	1.3625	2.1735
O2	1.7062		2.3486	0.9731
H3	1.3625	2.3486		2.7531
H4	2.1735	0.9731	2.7531

Number	Element	Mulliken
1	S	0.163
2	O	-0.555
3	H	0.055
4	H	0.336

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

using model chemistry: B97D3/6-31G**

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
	-0.016	0.839	1.585	1.793
CHELPG
AIM
ESP

	x	y	z
x	3.561	-0.320	0.143
y	-0.320	2.722	0.002
z	0.143	0.002	2.229

<r²>	32.190
(<r²>)^1/2	5.674