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	hartrees
Energy at 0K	-151.471993
Energy at 298.15K
HF Energy	-151.471993
Nuclear repulsion energy	34.931766

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'	3697	3586	78.82	47.70	0.09	0.17
2	A'	1605	1557	84.76	5.58	0.68	0.81
3	A'	820	795	60.79	4.30	0.61	0.76
4	A'	603	585	140.49	3.89	0.10	0.17
5	A"	3796	3682	182.18	20.13	0.75	0.86
6	A"	764	741	0.05	4.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.063	-0.677	0.000
O2	0.063	0.889	0.000
H3	-0.500	-0.850	0.774
H4	-0.500	-0.850	-0.774

	O1	O2	H3	H4
O1		1.5664	0.9727	0.9727
O2	1.5664		1.9852	1.9852
H3	0.9727	1.9852		1.5484
H4	0.9727	1.9852	1.5484

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.226		O2	O1	H4	100.226
H3	O1	H4	105.479

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	O	0.049
2	O	-0.447
3	H	0.199
4	H	0.199

	x	y	z	Total
	-2.114	-3.976	0.000	4.503
CHELPG
AIM
ESP

	x	y	z
x	0.860	0.201	0.000
y	0.201	2.124	0.000
z	0.000	0.000	1.149

<r²>	19.817
(<r²>)^1/2	4.452

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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