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	hartrees
Energy at 0K	-151.499646
Energy at 298.15K
HF Energy	-151.499646
Nuclear repulsion energy	35.938805

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'	3777	3777	58.03	63.28	0.06	0.12
2	A'	1618	1618	92.17	3.86	0.64	0.78
3	A'	923	923	101.54	3.86	0.43	0.60
4	A'	713	713	100.29	3.95	0.13	0.24
5	A"	3873	3873	183.41	20.30	0.75	0.86
6	A"	920	920	0.02	2.55	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	-0.471	-0.857	0.777
H4	-0.471	-0.857	-0.777

	O1	O2	H3	H4
O1		1.5064	0.9632	0.9632
O2	1.5064		1.9575	1.9575
H3	0.9632	1.9575		1.5532
H4	0.9632	1.9575	1.5532

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	102.635		O2	O1	H4	102.635
H3	O1	H4	107.467

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

using model chemistry: wB97X-D/cc-pVQZ

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	-0.076
2	O	-0.516
3	H	0.296
4	H	0.296

	x	y	z	Total
	-1.975	-4.274	0.000	4.709
CHELPG
AIM
ESP

	x	y	z
x	1.455	0.153	0.000
y	0.153	2.627	0.000
z	0.000	0.000	1.645

<r²>	19.310
(<r²>)^1/2	4.394

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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