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	hartrees
Energy at 0K	-151.476098
Energy at 298.15K
HF Energy	-151.476098
Nuclear repulsion energy	35.882251

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'	3725	3566	58.22	76.34	0.06	0.12
2	A'	1601	1533	90.72	3.25	0.68	0.81
3	A'	937	897	90.88	6.08	0.27	0.42
4	A'	696	667	97.10	2.45	0.23	0.37
5	A"	3821	3658	178.22	24.75	0.75	0.86
6	A"	898	860	0.07	3.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.060	-0.648	0.000
O2	0.060	0.860	0.000
H3	-0.478	-0.849	0.778
H4	-0.478	-0.849	-0.778

	O1	O2	H3	H4
O1		1.5081	0.9675	0.9675
O2	1.5081		1.9540	1.9540
H3	0.9675	1.9540		1.5567
H4	0.9675	1.9540	1.5567

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.022		O2	O1	H4	102.022
H3	O1	H4	107.126

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.006
2	O	-0.534
3	H	0.270
4	H	0.270

	x	y	z	Total
	-1.981	-4.333	0.000	4.765
CHELPG
AIM
ESP

	x	y	z
x	1.816	0.143	0.000
y	0.143	2.779	0.000
z	0.000	0.000	1.960

<r²>	19.501
(<r²>)^1/2	4.416

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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