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	hartrees
Energy at 0K	-472.178144
Energy at 298.15K	-472.180378
HF Energy	-472.178144
Nuclear repulsion energy	53.744494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3396	3277	8.05
2	A	2377	2294	75.00
3	A	1240	1196	36.52
4	A	926	894	0.90
5	A	690	666	8.64
6	A	440	425	97.98

Atom	x (Å)	y (Å)	z (Å)
S1	-0.619	-0.093	0.000
O2	1.167	0.047	-0.118
H3	-0.932	1.249	0.122
H4	1.490	-0.133	0.815

	S1	O2	H3	H4
S1		1.7952	1.3832	2.2609
O2	1.7952		2.4306	1.0029
H3	1.3832	2.4306		2.8729
H4	2.2609	1.0029	2.8729

Number	Element	Mulliken
1	S	0.140
2	O	-0.558
3	H	0.061
4	H	0.356

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

using model chemistry: B3LYP/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
	-0.086	0.795	1.891	2.054
CHELPG
AIM
ESP

	x	y	z
x	3.674	-0.442	0.201
y	-0.442	2.477	0.017
z	0.201	0.017	1.501

<r²>	34.402
(<r²>)^1/2	5.865