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	hartrees
Energy at 0K	-474.627573
Energy at 298.15K	-474.629828
HF Energy	-474.627573
Nuclear repulsion energy	55.866377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3620	58.07
2	A	2507	2499	15.75
3	A	1160	1156	37.64
4	A	963	960	0.52
5	A	697	695	49.77
6	A	454	453	68.36

Atom	x (Å)	y (Å)	z (Å)
S1	-0.593	-0.091	0.009
O2	1.114	0.024	-0.119
H3	-0.877	1.245	0.019
H4	1.459	0.015	0.793

	S1	O2	H3	H4
S1		1.7161	1.3650	2.1995
O2	1.7161		2.3400	0.9749
H3	1.3650	2.3400		2.7514
H4	2.1995	0.9749	2.7514

Number	Element	Mulliken
1	S	0.186
2	O	-0.479
3	H	0.099
4	H	0.194

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

using model chemistry: BLYP/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
	0.005	0.694	1.365	1.531
CHELPG
AIM
ESP

	x	y	z
x	5.184	-0.169	0.066
y	-0.169	4.209	0.005
z	0.066	0.005	4.262

<r²>	32.918
(<r²>)^1/2	5.737