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	hartrees
Energy at 0K	-151.487710
Energy at 298.15K
HF Energy	-151.487710
Nuclear repulsion energy	35.910267

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'	3732	3732	53.02	100.17	0.06	0.11
2	A'	1604	1604	87.09	3.43	0.67	0.81
3	A'	921	921	92.15	5.11	0.28	0.44
4	A'	714	714	97.30	1.70	0.29	0.44
5	A"	3827	3827	181.48	26.93	0.75	0.86
6	A"	907	907	0.03	3.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.059	-0.646	0.000
O2	0.059	0.860	0.000
H3	-0.472	-0.857	0.778
H4	-0.472	-0.857	-0.778

	O1	O2	H3	H4
O1		1.5068	0.9654	0.9654
O2	1.5068		1.9586	1.9586
H3	0.9654	1.9586		1.5560
H4	0.9654	1.9586	1.5560

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.581		O2	O1	H4	102.581
H3	O1	H4	107.390

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

using model chemistry: B1B95/daug-cc-pVTZ

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	0.087
2	O	-0.618
3	H	0.265
4	H	0.265

	x	y	z	Total
	-1.930	-4.270	0.000	4.686
CHELPG
AIM
ESP

	x	y	z
x	2.158	0.155	0.000
y	0.155	3.022	0.000
z	0.000	0.000	2.297

<r²>	19.504
(<r²>)^1/2	4.416

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

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

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