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	hartrees
Energy at 0K	-474.519938
Energy at 298.15K	-474.522246
HF Energy	-474.519938
Nuclear repulsion energy	56.361007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3641	68.20
2	A	2609	2518	24.54
3	A	1191	1149	36.30
4	A	993	958	1.34
5	A	767	740	38.76
6	A	476	459	80.25

Atom	x (Å)	y (Å)	z (Å)
S1	-0.586	-0.091	0.008
O2	1.104	0.025	-0.118
H3	-0.879	1.243	0.020
H4	1.427	0.013	0.796

	S1	O2	H3	H4
S1		1.6987	1.3658	2.1648
O2	1.6987		2.3309	0.9698
H3	1.3658	2.3309		2.7263
H4	2.1648	0.9698	2.7263

Number	Element	Mulliken
1	S	0.079
2	O	-0.356
3	H	0.088
4	H	0.189

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

using model chemistry: B3PW91/cc-pVDZ

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
	-0.120	0.864	1.567	1.794
CHELPG
AIM
ESP

	x	y	z
x	3.525	-0.298	0.130
y	-0.298	2.796	-0.002
z	0.130	-0.002	1.967

<r²>	31.953
(<r²>)^1/2	5.653