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	hartrees
Energy at 0K	-150.778874
Energy at 298.15K
HF Energy	-150.778874
Nuclear repulsion energy	35.259175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4064	3700	84.77	73.80	0.05	0.10
2	A'	1743	1587	106.03	1.74	0.74	0.85
3	A'	865	787	222.32	0.19	0.71	0.83
4	A'	573	522	108.87	3.70	0.22	0.36
5	A"	4163	3790	205.83	22.30	0.75	0.86
6	A"	921	838	1.75	1.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.055	-0.665	0.000
O2	0.055	0.892	0.000
H3	-0.440	-0.909	0.767
H4	-0.440	-0.909	-0.767

	O1	O2	H3	H4
O1		1.5563	0.9451	0.9451
O2	1.5563		2.0187	2.0187
H3	0.9451	2.0187		1.5339
H4	0.9451	2.0187	1.5339

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	104.974		O2	O1	H4	104.974
H3	O1	H4	108.485

All results from a given calculation for H₂OO (water oxide)

using model chemistry: HF/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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Number	Element	Mulliken
1	O	-0.052
2	O	-0.403
3	H	0.228
4	H	0.228

	x	y	z	Total
	-1.874	-3.748	0.000	4.190
CHELPG
AIM
ESP

	x	y	z
x	1.686	0.140	0.000
y	0.140	2.842	0.000
z	0.000	0.000	1.835

<r²>	19.985
(<r²>)^1/2	4.470

All results from a given calculation for H2OO (water oxide)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂OO (water oxide)