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	hartrees
Energy at 0K	-151.490074
Energy at 298.15K
HF Energy	-151.490074
Nuclear repulsion energy	34.803590

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'	3531	3531	44.59	121.46	0.06	0.12
2	A'	1544	1544	81.54	4.01	0.73	0.84
3	A'	872	872	78.25	9.56	0.31	0.47
4	A'	614	614	75.21	1.24	0.45	0.62
5	A"	3633	3633	159.51	27.15	0.75	0.86
6	A"	793	793	0.39	3.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.063	-0.678	0.000
O2	0.063	0.890	0.000
H3	-0.502	-0.847	0.786
H4	-0.502	-0.847	-0.786

	O1	O2	H3	H4
O1		1.5684	0.9826	0.9826
O2	1.5684		1.9890	1.9890
H3	0.9826	1.9890		1.5715
H4	0.9826	1.9890	1.5715

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	99.912		O2	O1	H4	99.912
H3	O1	H4	106.189

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

using model chemistry: BLYP/daug-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	-0.596
2	O	-0.350
3	H	0.473
4	H	0.473

	x	y	z	Total
	-1.982	-4.243	0.000	4.683
CHELPG
AIM
ESP

	x	y	z
x	2.519	0.157	0.000
y	0.157	3.367	0.000
z	0.000	0.000	2.645

<r²>	20.603
(<r²>)^1/2	4.539

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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