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	hartrees
Energy at 0K	-151.329978
Energy at 298.15K
HF Energy	-151.329978
Nuclear repulsion energy	35.239672

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'	3564	3524	56.21	83.34	0.06	0.12
2	A'	1555	1537	107.77	3.59	0.75	0.86
3	A'	902	892	68.16	10.48	0.30	0.46
4	A'	639	631	90.66	1.53	0.33	0.50
5	A"	3681	3639	176.06	27.12	0.75	0.86
6	A"	806	797	1.15	7.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.061	-0.661	0.000
O2	0.061	0.877	0.000
H3	-0.488	-0.861	0.789
H4	-0.488	-0.861	-0.789

	O1	O2	H3	H4
O1		1.5382	0.9818	0.9818
O2	1.5382		1.9859	1.9859
H3	0.9818	1.9859		1.5783
H4	0.9818	1.9859	1.5783

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.724		O2	O1	H4	101.724
H3	O1	H4	106.981

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.365
2	O	-0.511
3	H	0.438
4	H	0.438

	x	y	z	Total
	-2.168	-4.678	0.000	5.155
CHELPG
AIM
ESP

	x	y	z
x	1.647	0.129	0.000
y	0.129	2.647	0.000
z	0.000	0.000	1.790

<r²>	20.187
(<r²>)^1/2	4.493

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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