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	hartrees
Energy at 0K	-151.503734
Energy at 298.15K
HF Energy	-151.503734
Nuclear repulsion energy	35.369558

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'	3642	3642	45.18	105.27	0.06	0.11
2	A'	1600	1600	82.66	3.38	0.70	0.82
3	A'	912	912	85.34	6.47	0.28	0.44
4	A'	678	678	83.49	1.51	0.28	0.44
5	A"	3744	3744	158.33	28.18	0.75	0.86
6	A"	865	865	0.05	3.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.062	-0.662	0.000
O2	0.062	0.874	0.000
H3	-0.493	-0.846	0.780
H4	-0.493	-0.846	-0.780

	O1	O2	H3	H4
O1		1.5364	0.9747	0.9747
O2	1.5364		1.9687	1.9687
H3	0.9747	1.9687		1.5596
H4	0.9747	1.9687	1.5596

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	O1	H3	100.879		O2	O1	H4	100.879
H3	O1	H4	106.271

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

using model chemistry: TPSSh/daug-cc-pVDZ

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	-0.693
2	O	-0.368
3	H	0.530
4	H	0.530

	x	y	z	Total
	-1.973	-4.208	0.000	4.647
CHELPG
AIM
ESP

	x	y	z
x	2.289	0.158	0.000
y	0.158	3.156	0.000
z	0.000	0.000	2.420

<r²>	19.967
(<r²>)^1/2	4.468

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

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

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