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	hartrees
Energy at 0K	-151.389755
Energy at 298.15K
HF Energy	-151.389755
Nuclear repulsion energy	35.441656

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'	3546	3546	36.24	155.85	0.08	0.16
2	A'	1551	1551	79.38	6.37	0.65	0.78
3	A'	911	911	66.57	11.05	0.28	0.43
4	A'	643	643	73.45	3.51	0.71	0.83
5	A"	3639	3639	157.32	35.10	0.75	0.86
6	A"	823	823	0.14	5.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.658	0.000
O2	0.062	0.870	0.000
H3	-0.495	-0.846	0.784
H4	-0.495	-0.846	-0.784

	O1	O2	H3	H4
O1		1.5284	0.9799	0.9799
O2	1.5284		1.9669	1.9669
H3	0.9799	1.9669		1.5688
H4	0.9799	1.9669	1.5688

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	101.024		O2	O1	H4	101.024
H3	O1	H4	106.357

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

using model chemistry: PBEPBEultrafine/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	0.151
2	O	-0.666
3	H	0.258
4	H	0.258

	x	y	z	Total
	-1.955	-4.341	0.000	4.762
CHELPG
AIM
ESP

	x	y	z
x	2.511	0.168	0.000
y	0.168	3.273	0.000
z	0.000	0.000	2.642

<r²>	20.000
(<r²>)^1/2	4.472

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

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

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