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	hartrees
Energy at 0K	-151.386561
Energy at 298.15K
HF Energy	-151.386561
Nuclear repulsion energy	36.001057

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'	3745	3745	60.06	76.78	0.06	0.12
2	A'	1609	1609	90.78	3.23	0.68	0.81
3	A'	944	944	94.08	5.77	0.26	0.42
4	A'	706	706	98.28	2.67	0.22	0.37
5	A"	3841	3841	182.86	24.96	0.75	0.86
6	A"	914	914	0.10	3.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.644	0.000
O2	0.059	0.857	0.000
H3	-0.476	-0.851	0.778
H4	-0.476	-0.851	-0.778

	O1	O2	H3	H4
O1		1.5013	0.9662	0.9662
O2	1.5013		1.9512	1.9512
H3	0.9662	1.9512		1.5551
H4	0.9662	1.9512	1.5551

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.336		O2	O1	H4	102.336
H3	O1	H4	107.168

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

using model chemistry: HSEh1PBE/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	-0.016
2	O	-0.530
3	H	0.273
4	H	0.273

	x	y	z	Total
	-1.975	-4.340	0.000	4.768
CHELPG
AIM
ESP

	x	y	z
x	1.809	0.143	0.000
y	0.143	2.768	0.000
z	0.000	0.000	1.954

<r²>	19.429
(<r²>)^1/2	4.408

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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